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

C20H15F3N4OS — CID 10201990

IUPAC8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C20H15F3N4OS/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/h3-8H,9H2,1-2H3,(H,24,28)
InChIKeyDQJMEYBIBKRMNE-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.95
Rot. Bonds3

About 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-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 (PubChem CID 10201990) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 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.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10201990
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C20H15F3N4OS/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/h3-8H,9H2,1-2H3,(H,24,28)
InChIKeyDQJMEYBIBKRMNE-UHFFFAOYSA-N
XLogP4.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10201990) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-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?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)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?
The InChIKey is DQJMEYBIBKRMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/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/h3-8H,9H2,1-2H3,(H,24,28).
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?
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 416.43 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 10201990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).