8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C21H16F3N3OS — CID 59827928

IUPAC8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1nc(C2C=CC(F)=CC2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C21H16F3N3OS/c1-11-10-12(22)6-7-13(11)18-14-8-9-17(28)27(20(14)26-21(25-18)29-2)19-15(23)4-3-5-16(19)24/h3-11,13H,1-2H3
InChIKeyCYUYZPFIDDSART-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.92
Rot. Bonds3

About 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 59827928) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID59827928
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1nc(C2C=CC(F)=CC2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C21H16F3N3OS/c1-11-10-12(22)6-7-13(11)18-14-8-9-17(28)27(20(14)26-21(25-18)29-2)19-15(23)4-3-5-16(19)24/h3-11,13H,1-2H3
InChIKeyCYUYZPFIDDSART-UHFFFAOYSA-N
XLogP4.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 59827928) is 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1nc(C2C=CC(F)=CC2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CYUYZPFIDDSART-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-11-10-12(22)6-7-13(11)18-14-8-9-17(28)27(20(14)26-21(25-18)29-2)19-15(23)4-3-5-16(19)24/h3-11,13H,1-2H3.
What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 415.44 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59827928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).