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

C39H31F3N8O2S2 — CID 158117669

IUPAC8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.CSc1nc(-c2ccccc2)c2c(n1)N(c1ccccc1)C(=O)NC2
InChIInChI=1S/C20H15F3N4OS.C19H16N4OS/c1-10-8-11(21)6-7-12(10)16-13-9-24-20(28)27(18(13)26-19(25-16)29-2)17-14(22)4-3-5-15(17)23;1-25-18-21-16(13-8-4-2-5-9-13)15-12-20-19(24)23(17(15)22-18)14-10-6-3-7-11-14/h3-8H,9H2,1-2H3,(H,24,28);2-11H,12H2,1H3,(H,20,24)
InChIKeyFRFFHQVYZAMIJQ-UHFFFAOYSA-N
MW764.86 g/mol
LogP9.18
Rot. Bonds6

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

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 158117669) has the molecular formula C39H31F3N8O2S2 and a molecular weight of 764.86 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID158117669
Molecular FormulaC39H31F3N8O2S2
Molecular Weight764.86 g/mol
Exact Mass764.20
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.CSc1nc(-c2ccccc2)c2c(n1)N(c1ccccc1)C(=O)NC2
InChIInChI=1S/C20H15F3N4OS.C19H16N4OS/c1-10-8-11(21)6-7-12(10)16-13-9-24-20(28)27(18(13)26-19(25-16)29-2)17-14(22)4-3-5-15(17)23;1-25-18-21-16(13-8-4-2-5-9-13)15-12-20-19(24)23(17(15)22-18)14-10-6-3-7-11-14/h3-8H,9H2,1-2H3,(H,24,28);2-11H,12H2,1H3,(H,20,24)
InChIKeyFRFFHQVYZAMIJQ-UHFFFAOYSA-N
XLogP9.18
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.86
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163856807
8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 143302559
3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
CID 157498553
2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114374
3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
CID 143596990
8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114446
4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 69363982
3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane
CID 143597008
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methoxy-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 68676905
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic acid
CID 158040513
N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide
CID 143596937

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 158117669) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-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-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.CSc1nc(-c2ccccc2)c2c(n1)N(c1ccccc1)C(=O)NC2.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is FRFFHQVYZAMIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS.C19H16N4OS/c1-10-8-11(21)6-7-12(10)16-13-9-24-20(28)27(18(13)26-19(25-16)29-2)17-14(22)4-3-5-15(17)23;1-25-18-21-16(13-8-4-2-5-9-13)15-12-20-19(24)23(17(15)22-18)14-10-6-3-7-11-14/h3-8H,9H2,1-2H3,(H,24,28);2-11H,12H2,1H3,(H,20,24).
What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 764.86 g/mol, XLogP of 9.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 158117669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).