6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C12H13F2N3O3S — CID 166117986

IUPAC6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)c(C(F)F)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C12H13F2N3O3S/c1-6(2)17-10-7(4-8(9(13)14)11(17)18)5-15-12(16-10)21(3,19)20/h4-6,9H,1-3H3
InChIKeyWTNMTRJDKPQYGO-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.71
Rot. Bonds3

About 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 166117986) has the molecular formula C12H13F2N3O3S and a molecular weight of 317.32 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID166117986
Molecular FormulaC12H13F2N3O3S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)c(C(F)F)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C12H13F2N3O3S/c1-6(2)17-10-7(4-8(9(13)14)11(17)18)5-15-12(16-10)21(3,19)20/h4-6,9H,1-3H3
InChIKeyWTNMTRJDKPQYGO-UHFFFAOYSA-N
XLogP1.71
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 166117986) is 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CC(C)n1c(=O)c(C(F)F)cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WTNMTRJDKPQYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3S/c1-6(2)17-10-7(4-8(9(13)14)11(17)18)5-15-12(16-10)21(3,19)20/h4-6,9H,1-3H3.
What are the key properties of 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 317.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166117986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).