4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one

C25H40N4O2 — CID 136892208

IUPAC4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCCCC(=O)N1CCC[C@@H](c2cc(=O)[nH]c(C3CCN(CC4CCCCC4)CC3)n2)C1
InChIInChI=1S/C25H40N4O2/c1-2-7-24(31)29-13-6-10-21(18-29)22-16-23(30)27-25(26-22)20-11-14-28(15-12-20)17-19-8-4-3-5-9-19/h16,19-21H,2-15,17-18H2,1H3,(H,26,27,30)/t21-/m1/s1
InChIKeyQEKXAHKJVUPOPD-OAQYLSRUSA-N
MW428.62 g/mol
LogP4.04
Rot. Bonds6

About 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one

4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one (PubChem CID 136892208) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
PubChem CID136892208
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCCCC(=O)N1CCC[C@@H](c2cc(=O)[nH]c(C3CCN(CC4CCCCC4)CC3)n2)C1
InChIInChI=1S/C25H40N4O2/c1-2-7-24(31)29-13-6-10-21(18-29)22-16-23(30)27-25(26-22)20-11-14-28(15-12-20)17-19-8-4-3-5-9-19/h16,19-21H,2-15,17-18H2,1H3,(H,26,27,30)/t21-/m1/s1
InChIKeyQEKXAHKJVUPOPD-OAQYLSRUSA-N
XLogP4.04
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[1-(cyclohexylmethyl)piperidin-4-yl]-4-(1-propanoylpiperidin-3-yl)-1H-pyrimidin-6-one
CID 136797225
2-[1-(cyclohexylmethyl)piperidin-4-yl]-4-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136860306
4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860298
4-[1-(3-methoxypropanoyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797281
2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 137090424
2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136899488
4-methyl-2-(1-propanoylpiperidin-3-yl)-1H-pyrimidin-6-one
CID 136804079
4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860261
1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55955082
2-cyclobutyl-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729492
2-methyl-4-[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136804333
2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136860274

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one (CID 136892208) is 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one is CCCC(=O)N1CCC[C@@H](c2cc(=O)[nH]c(C3CCN(CC4CCCCC4)CC3)n2)C1.
What is the InChIKey of 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The InChIKey is QEKXAHKJVUPOPD-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-2-7-24(31)29-13-6-10-21(18-29)22-16-23(30)27-25(26-22)20-11-14-28(15-12-20)17-19-8-4-3-5-9-19/h16,19-21H,2-15,17-18H2,1H3,(H,26,27,30)/t21-/m1/s1.
What are the key properties of 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 428.62 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136892208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).