Chem Diethyl2 Methylthio 45 Pyrimidinedicarboxylate Dsrpl

Compound 348
  CheckMol                        TMF02:r0:m0
MF=C11H14N2O4S MW=270.30
 18 18  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -0.7491   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3198   -0.7372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    0.0119   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2841   -2.2472   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.8880   -0.7372   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5801   -2.9844   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8761   -2.2353   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1840    0.0238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -2.9844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    1.5457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -0.7134   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   -4.4825   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -2.2234   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    0.0476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -2.9725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.6896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0601   -2.2115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4 02  0  1  0  0
  2  5 01  0  1  0  0
  4  6 01  0  1  0  0
  5  7 02  0  1  0  0
  6  8 02  0  1  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7  8 01  0  1  0  0
M  END

Diethyl2-(Methylthio)-4,5-pyrimidinedicarboxylate

₹ 0.00 0.00

Chemical Name - Diethyl2-(Methylthio)-4,5-pyrimidinedicarboxylate
Mol Weight - 270.308
Smiles - CCOC(c(cn1)c(C(OCC)=O)nc1SC)=O

Property Name	Property Value
Mol Name	Diethyl2-(Methylthio)-4,5-pyrimidinedicarboxylate
Molweight	270.308
Monoisotopic Mass	270.067428
Clogp	1.5083
Clogs	-2.135
H Acceptors	6
Total Surface Area	208.07
Relative Psa	0.41097
Polar Surface Area	103.68
Druglikeness	-4.7983
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.55556
Molecular Flexibility	0.49537
Molecular Complexity	0.75761
Fragments	1
Non H Atoms	18
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	7
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	8
Aromatic Nitrogens	2
Smiles	CCOC(c(cn1)c(C(OCC)=O)nc1SC)=O
InChIKey	InChI=1S/C11H14N2O4S/c1-4-16-9(14)7-6-12-11(18-3)13-8(7)10(15)17-5-2/h6H,4-5H2,1-3H3
InChI	RVHLRUKDQWAVPR-UHFFFAOYSA-N

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Diethyl2-(Methylthio)-4,5-pyrimidinedicarboxylate