1-(4-chlorophenyl)-7-(3-methoxyphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

Formula:C21H14N4O3ClF6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-chlorophenyl)-7-(3-methoxyphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is not a drug-like molecule.

MolName	1-(4-chlorophenyl)-7-(3-methoxyphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
MolecularFormula	C21H14N4O3ClF6
Smiles	COc1cccc(C(N2)=[NH+]C(C(F)(F)F)(C(F)(F)F)C(C(N3)=O)=C2N(c(cc2)ccc2Cl)C3=O)c1
InChI	InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)/p+1
InChIK	CAUAFWWOMUGIMM-UHFFFAOYSA-O
TotalMolweight	519.808
Molweight	519.808
MonoisotopicMass	519.065861
CLogP	4.2936
CLogS	-7.917
H Acceptors	7
H Donors	3
TotalSurfaceArea	316.13
Relative PSA	0.19786
PolarSurfaceArea	84.64
Druglikeness	-5.5502
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB
Shape Index	0.4
Fragments	1
Non HAtoms	35
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	8
Amides	2
BasicNitrogens	1
StereoCon

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1 - 1-(4-chlorophenyl)-7-(3-methoxyphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione | 2 - 1-(4-chlorophenyl)-7-(3-methoxyphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

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