2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H24F2N4O3S — CID 136796228

IUPAC2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(C3CCCN(Cc4ccc(F)c(F)c4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C20H24F2N4O3S/c1-30(28,29)26-8-6-18-15(12-26)20(27)24-19(23-18)14-3-2-7-25(11-14)10-13-4-5-16(21)17(22)9-13/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,23,24,27)
InChIKeyZBFPUTNAWUUPGF-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.75
Rot. Bonds4

About 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796228) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796228
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(C3CCCN(Cc4ccc(F)c(F)c4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C20H24F2N4O3S/c1-30(28,29)26-8-6-18-15(12-26)20(27)24-19(23-18)14-3-2-7-25(11-14)10-13-4-5-16(21)17(22)9-13/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,23,24,27)
InChIKeyZBFPUTNAWUUPGF-UHFFFAOYSA-N
XLogP1.75
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735554
2-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796229
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860350
2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918242
6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136764131
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735552
2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919774
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891428

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796228) is 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2nc(C3CCCN(Cc4ccc(F)c(F)c4)C3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZBFPUTNAWUUPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c1-30(28,29)26-8-6-18-15(12-26)20(27)24-19(23-18)14-3-2-7-25(11-14)10-13-4-5-16(21)17(22)9-13/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,23,24,27).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 438.50 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).