2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H15F2N3O3S — CID 135622543

IUPAC2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(-c3ccc(F)c(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C15H15F2N3O3S/c1-2-24(22,23)20-6-5-13-10(8-20)15(21)19-14(18-13)9-3-4-11(16)12(17)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,18,19,21)
InChIKeyRJBAIKLZUIDFDI-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.42
Rot. Bonds3

About 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135622543) has the molecular formula C15H15F2N3O3S and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135622543
Molecular FormulaC15H15F2N3O3S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Name2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(-c3ccc(F)c(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C15H15F2N3O3S/c1-2-24(22,23)20-6-5-13-10(8-20)15(21)19-14(18-13)9-3-4-11(16)12(17)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,18,19,21)
InChIKeyRJBAIKLZUIDFDI-UHFFFAOYSA-N
XLogP1.42
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666817
N~7~,N~7~-Dimethyl-4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-D]pyrimidine-7(1H)-sulfonamide
CID 136052578
6-methyl-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
CID 135472274
6-[(3,4-Difluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135719806
2-(4-{[4-(ethylsulfonyl)piperazin-1-yl]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one
CID 135892917
6-[(2,5-Difluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917127
6-[(2,6-Difluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917287
[2-[1-[2-(3-Fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl]methanesulfonamide
CID 90926317
6-Acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135939125
6-Benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137046954
2-(3,5-Difluorophenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526702
N-[(1R)-1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
CID 176328609

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135622543) is 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCS(=O)(=O)N1CCc2nc(-c3ccc(F)c(F)c3)[nH]c(=O)c2C1.
What is the InChIKey of 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RJBAIKLZUIDFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3S/c1-2-24(22,23)20-6-5-13-10(8-20)15(21)19-14(18-13)9-3-4-11(16)12(17)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,18,19,21).
What are the key properties of 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 355.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135622543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).