2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one

C25H34N4O2 — CID 136797247

IUPAC2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)N2CCC(c3nc(C4CCCN(C(C)C)C4)cc(=O)[nH]3)CC2)cc1
InChIInChI=1S/C25H34N4O2/c1-17(2)29-12-4-5-21(16-29)22-15-23(30)27-24(26-22)19-10-13-28(14-11-19)25(31)20-8-6-18(3)7-9-20/h6-9,15,17,19,21H,4-5,10-14,16H2,1-3H3,(H,26,27,30)
InChIKeyBERORJNUAWZGRC-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.69
Rot. Bonds4

About 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one

2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one (PubChem CID 136797247) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one
PubChem CID136797247
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)N2CCC(c3nc(C4CCCN(C(C)C)C4)cc(=O)[nH]3)CC2)cc1
InChIInChI=1S/C25H34N4O2/c1-17(2)29-12-4-5-21(16-29)22-15-23(30)27-24(26-22)19-10-13-28(14-11-19)25(31)20-8-6-18(3)7-9-20/h6-9,15,17,19,21H,4-5,10-14,16H2,1-3H3,(H,26,27,30)
InChIKeyBERORJNUAWZGRC-UHFFFAOYSA-N
XLogP3.69
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860261
4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740399
4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860298
4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136861024
2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136860274
4-[1-(3-methoxypropanoyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797281
2-[1-(cyclohexylmethyl)piperidin-4-yl]-4-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136860306
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424
2-methyl-4-[(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136799295
2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136899488
2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 137090424
4-ethyl-2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707434

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one (CID 136797247) is 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one is Cc1ccc(C(=O)N2CCC(c3nc(C4CCCN(C(C)C)C4)cc(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is BERORJNUAWZGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-17(2)29-12-4-5-21(16-29)22-15-23(30)27-24(26-22)19-10-13-28(14-11-19)25(31)20-8-6-18(3)7-9-20/h6-9,15,17,19,21H,4-5,10-14,16H2,1-3H3,(H,26,27,30).
What are the key properties of 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one?
2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 422.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).