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

C19H14F2N4OS — CID 10293393

IUPAC8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccccc2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C19H14F2N4OS/c1-27-18-23-15(11-6-3-2-4-7-11)12-10-22-19(26)25(17(12)24-18)16-13(20)8-5-9-14(16)21/h2-9H,10H2,1H3,(H,22,26)
InChIKeyZRQQTBJJAHYZCN-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.51
Rot. Bonds3

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

8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10293393) has the molecular formula C19H14F2N4OS and a molecular weight of 384.41 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10293393
Molecular FormulaC19H14F2N4OS
Molecular Weight384.41 g/mol
Exact Mass384.09
IUPAC Name8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccccc2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C19H14F2N4OS/c1-27-18-23-15(11-6-3-2-4-7-11)12-10-22-19(26)25(17(12)24-18)16-13(20)8-5-9-14(16)21/h2-9H,10H2,1H3,(H,22,26)
InChIKeyZRQQTBJJAHYZCN-UHFFFAOYSA-N
XLogP4.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.51
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)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10293393) is 8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2ccccc2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is ZRQQTBJJAHYZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS/c1-27-18-23-15(11-6-3-2-4-7-11)12-10-22-19(26)25(17(12)24-18)16-13(20)8-5-9-14(16)21/h2-9H,10H2,1H3,(H,22,26).
What are the key properties of 8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 384.41 g/mol, XLogP of 4.51, 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)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10293393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).