6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C15H17F2N3O3S — CID 167214138

IUPAC6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(OC(F)F)c(=O)n([C@@H]3CCC[C@@]3(C)O)c2n1
InChIInChI=1S/C15H17F2N3O3S/c1-15(22)5-3-4-10(15)20-11-8(7-18-14(19-11)24-2)6-9(12(20)21)23-13(16)17/h6-7,10,13,22H,3-5H2,1-2H3/t10-,15-/m1/s1
InChIKeyYKPJKSNIWXBYGM-MEBBXXQBSA-N
MW357.38 g/mol
LogP2.59
Rot. Bonds4

About 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214138) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID167214138
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Name6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(OC(F)F)c(=O)n([C@@H]3CCC[C@@]3(C)O)c2n1
InChIInChI=1S/C15H17F2N3O3S/c1-15(22)5-3-4-10(15)20-11-8(7-18-14(19-11)24-2)6-9(12(20)21)23-13(16)17/h6-7,10,13,22H,3-5H2,1-2H3/t10-,15-/m1/s1
InChIKeyYKPJKSNIWXBYGM-MEBBXXQBSA-N
XLogP2.59
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 167214138) is 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(OC(F)F)c(=O)n([C@@H]3CCC[C@@]3(C)O)c2n1.
What is the InChIKey of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YKPJKSNIWXBYGM-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c1-15(22)5-3-4-10(15)20-11-8(7-18-14(19-11)24-2)6-9(12(20)21)23-13(16)17/h6-7,10,13,22H,3-5H2,1-2H3/t10-,15-/m1/s1.
What are the key properties of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 357.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).