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

C20H16ClFN4OS — CID 10112502

IUPAC8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1ccccc1Cl)C(=O)NC2
InChIInChI=1S/C20H16ClFN4OS/c1-11-9-12(22)7-8-13(11)17-14-10-23-20(27)26(16-6-4-3-5-15(16)21)18(14)25-19(24-17)28-2/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyKTHPXWMILMEWGQ-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.33
Rot. Bonds3

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

8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10112502) has the molecular formula C20H16ClFN4OS and a molecular weight of 414.89 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10112502
Molecular FormulaC20H16ClFN4OS
Molecular Weight414.89 g/mol
Exact Mass414.07
IUPAC Name8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1ccccc1Cl)C(=O)NC2
InChIInChI=1S/C20H16ClFN4OS/c1-11-9-12(22)7-8-13(11)17-14-10-23-20(27)26(16-6-4-3-5-15(16)21)18(14)25-19(24-17)28-2/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyKTHPXWMILMEWGQ-UHFFFAOYSA-N
XLogP5.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10112502) is 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1ccccc1Cl)C(=O)NC2.
What is the InChIKey of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is KTHPXWMILMEWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4OS/c1-11-9-12(22)7-8-13(11)17-14-10-23-20(27)26(16-6-4-3-5-15(16)21)18(14)25-19(24-17)28-2/h3-9H,10H2,1-2H3,(H,23,27).
What are the key properties of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 414.89 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10112502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).