8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C20H15F3N4O3S — CID 10160942

IUPAC8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C20H15F3N4O3S/c1-10-8-11(21)6-7-12(10)16-13-9-24-20(28)27(17-14(22)4-3-5-15(17)23)18(13)26-19(25-16)31(2,29)30/h3-8H,9H2,1-2H3,(H,24,28)
InChIKeyOWJIMCIWDXHGMZ-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.63
Rot. Bonds3

About 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10160942) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10160942
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C20H15F3N4O3S/c1-10-8-11(21)6-7-12(10)16-13-9-24-20(28)27(17-14(22)4-3-5-15(17)23)18(13)26-19(25-16)31(2,29)30/h3-8H,9H2,1-2H3,(H,24,28)
InChIKeyOWJIMCIWDXHGMZ-UHFFFAOYSA-N
XLogP3.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methanesulfonyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647630
8-(2,6-Difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10293393
8-(2,6-Difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163669659
8-(2,6-Difluorophenyl)-2-methoxy-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 9969265
4-(4-fluoro-2-methyl-phenyl)-8-isopropyl-2-methanesulfonyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 9969712
4-(2-fluoro-phenyl)-8-isopropyl-2-methanesulfonyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 10109217
8-(2-Chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10112502
4-(4-fluoro-2-methyl-phenyl)-8-(2-fluoro-phenyl)-2-methanesulfonyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 10113314
8-(2,6-Difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10114328
8-(2,6-Difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10115155
8-cyclopropyl-4-(4-fluoro-2-methyl-phenyl)-2-methanesulfonyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 10133919
4,8-bis-(2-fluoro-phenyl)-2-methanesulfonyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 10136442

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10160942) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is OWJIMCIWDXHGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c1-10-8-11(21)6-7-12(10)16-13-9-24-20(28)27(17-14(22)4-3-5-15(17)23)18(13)26-19(25-16)31(2,29)30/h3-8H,9H2,1-2H3,(H,24,28).
What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 448.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10160942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).