5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C21H16F3N3OS — CID 91132137

IUPAC5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1nc2c(c(-c3ccc(F)cc3C)n1)C(c1c(F)cccc1F)CC(=O)N2
InChIInChI=1S/C21H16F3N3OS/c1-10-8-11(22)6-7-12(10)19-18-13(17-14(23)4-3-5-15(17)24)9-16(28)25-20(18)27-21(26-19)29-2/h3-8,13H,9H2,1-2H3,(H,25,26,27,28)
InChIKeyRWHPOBQFGUQYFU-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.07
Rot. Bonds3

About 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 91132137) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID91132137
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1nc2c(c(-c3ccc(F)cc3C)n1)C(c1c(F)cccc1F)CC(=O)N2
InChIInChI=1S/C21H16F3N3OS/c1-10-8-11(22)6-7-12(10)19-18-13(17-14(23)4-3-5-15(17)24)9-16(28)25-20(18)27-21(26-19)29-2/h3-8,13H,9H2,1-2H3,(H,25,26,27,28)
InChIKeyRWHPOBQFGUQYFU-UHFFFAOYSA-N
XLogP5.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 141065190
4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 10272017
5-(2,5-difluorophenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135651886
5-(2,3-difluorophenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135652575
(5S)-5-(2,4-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910139
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 158117669
4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine
CID 141065177
8-(cyclopropylmethyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 10291745
(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622731
(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222470
5-(2,3-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969270
(5R)-5-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909962

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 91132137) is 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is CSc1nc2c(c(-c3ccc(F)cc3C)n1)C(c1c(F)cccc1F)CC(=O)N2.
What is the InChIKey of 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RWHPOBQFGUQYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-10-8-11(22)6-7-12(10)19-18-13(17-14(23)4-3-5-15(17)24)9-16(28)25-20(18)27-21(26-19)29-2/h3-8,13H,9H2,1-2H3,(H,25,26,27,28).
What are the key properties of 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 415.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 91132137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).