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

C20H16F2N4OS — CID 10294283

IUPAC4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1ccccc1F)C(=O)NC2
InChIInChI=1S/C20H16F2N4OS/c1-11-9-12(21)7-8-13(11)17-14-10-23-20(27)26(16-6-4-3-5-15(16)22)18(14)25-19(24-17)28-2/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyRFXOXGGMKGIPHU-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.81
Rot. Bonds3

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

4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10294283) has the molecular formula C20H16F2N4OS and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10294283
Molecular FormulaC20H16F2N4OS
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1ccccc1F)C(=O)NC2
InChIInChI=1S/C20H16F2N4OS/c1-11-9-12(21)7-8-13(11)17-14-10-23-20(27)26(16-6-4-3-5-15(16)22)18(14)25-19(24-17)28-2/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyRFXOXGGMKGIPHU-UHFFFAOYSA-N
XLogP4.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10294283) is 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1ccccc1F)C(=O)NC2.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is RFXOXGGMKGIPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4OS/c1-11-9-12(21)7-8-13(11)17-14-10-23-20(27)26(16-6-4-3-5-15(16)22)18(14)25-19(24-17)28-2/h3-9H,10H2,1-2H3,(H,23,27).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 398.44 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10294283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).