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

C20H16F2N4OS — CID 10222512

IUPAC8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C20H16F2N4OS/c1-11-6-3-4-7-12(11)16-13-10-23-20(27)26(18(13)25-19(24-16)28-2)17-14(21)8-5-9-15(17)22/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyBQVQXFNBKINDHJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.81
Rot. Bonds3

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

8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10222512) has the molecular formula C20H16F2N4OS and a molecular weight of 398.44 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10222512
Molecular FormulaC20H16F2N4OS
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C20H16F2N4OS/c1-11-6-3-4-7-12(11)16-13-10-23-20(27)26(18(13)25-19(24-16)28-2)17-14(21)8-5-9-15(17)22/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyBQVQXFNBKINDHJ-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 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10222512) is 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2ccccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is BQVQXFNBKINDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4OS/c1-11-6-3-4-7-12(11)16-13-10-23-20(27)26(18(13)25-19(24-16)28-2)17-14(21)8-5-9-15(17)22/h3-9H,10H2,1-2H3,(H,23,27).
What are the key properties of 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-(2-methylphenyl)-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 8-(2,6-difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10222512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).