Compound 32
  CheckMol                        TMF02:r0:m0
MF=C12H13ClN4 MW=248.71
 17 18  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.7634   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.0352   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3155    2.2668   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9112    0.7987   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6192    3.0303   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9229    2.3021   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2267    3.0655   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5304    2.3373   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2384    4.5689   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8341    3.0890   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5421    0.8574   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    5.3324   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9582    5.3206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459    4.5924   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6779    4.5924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1496    5.3559   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  7  8  1  0  0  0  0
  8  9 02  0  1  0  0
  8 10 01  0  1  0  0
  9 11 01  0  1  0  0
  9 12  1  0  0  0  0
 10 13 02  0  1  0  0
 10 14  1  0  0  0  0
 11 15 02  0  1  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6  7 01  0  1  0  0
 13 15 01  0  1  0  0
M  END

2D Structure

Pyrimethamine

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Chemical Name - Pyrimethamine
Mol Weight - 248.716
Smiles - CCc1nc(N)nc(N)c1-c(cc1)ccc1Cl

Property Name	Property Value
Mol Name	Pyrimethamine
Molweight	248.716
Monoisotopic Mass	248.082873
Clogp	2.5414
Clogs	-4.909
H Acceptors	4
H Donors	2
Total Surface Area	189.02
Relative Psa	0.27764
Polar Surface Area	77.82
Druglikeness	-2.0285
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.58824
Molecular Flexibility	0.362
Molecular Complexity	0.76387
Fragments	1
Non H Atoms	17
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	2
Symmetric Atoms	2
Aromatic Nitrogens	2
Basic Nitrogens	2
Smiles	CCc1nc(N)nc(N)c1-c(cc1)ccc1Cl
InChIKey	InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChI	WKSAUQYGYAYLPV-UHFFFAOYSA-N

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1 — Pyrimethamine | 2 — Pyrimethamine