4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one

C21H13F4N3OS — CID 69251800

IUPAC4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1nc(-c2cc(F)ccc2C)c2ccc(=O)n(-c3ccc(F)c(F)c3F)c2n1
InChIInChI=1S/C21H13F4N3OS/c1-10-3-4-11(22)9-13(10)19-12-5-8-16(29)28(20(12)27-21(26-19)30-2)15-7-6-14(23)17(24)18(15)25/h3-9H,1-2H3
InChIKeyAHOGIYDRMYOKON-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.03
Rot. Bonds3

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

4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 69251800) has the molecular formula C21H13F4N3OS and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID69251800
Molecular FormulaC21H13F4N3OS
Molecular Weight431.41 g/mol
Exact Mass431.07
IUPAC Name4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1nc(-c2cc(F)ccc2C)c2ccc(=O)n(-c3ccc(F)c(F)c3F)c2n1
InChIInChI=1S/C21H13F4N3OS/c1-10-3-4-11(22)9-13(10)19-12-5-8-16(29)28(20(12)27-21(26-19)30-2)15-7-6-14(23)17(24)18(15)25/h3-9H,1-2H3
InChIKeyAHOGIYDRMYOKON-UHFFFAOYSA-N
XLogP5.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one (CID 69251800) is 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one is CSc1nc(-c2cc(F)ccc2C)c2ccc(=O)n(-c3ccc(F)c(F)c3F)c2n1.
What is the InChIKey of 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AHOGIYDRMYOKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3OS/c1-10-3-4-11(22)9-13(10)19-12-5-8-16(29)28(20(12)27-21(26-19)30-2)15-7-6-14(23)17(24)18(15)25/h3-9H,1-2H3.
What are the key properties of 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one?
4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 431.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-8-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 69251800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).