2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one

C20H25N3O — CID 110114958

IUPAC2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(C(C)(C)C(=O)N2CCCC(c3ccncn3)C2)cc1
InChIInChI=1S/C20H25N3O/c1-15-6-8-17(9-7-15)20(2,3)19(24)23-12-4-5-16(13-23)18-10-11-21-14-22-18/h6-11,14,16H,4-5,12-13H2,1-3H3
InChIKeyCYLOKZQSMNCVHE-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.47
Rot. Bonds3

About 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one

2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one (PubChem CID 110114958) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
PubChem CID110114958
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(C(C)(C)C(=O)N2CCCC(c3ccncn3)C2)cc1
InChIInChI=1S/C20H25N3O/c1-15-6-8-17(9-7-15)20(2,3)19(24)23-12-4-5-16(13-23)18-10-11-21-14-22-18/h6-11,14,16H,4-5,12-13H2,1-3H3
InChIKeyCYLOKZQSMNCVHE-UHFFFAOYSA-N
XLogP3.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one
CID 131901880
2-methyl-2-(4-methylphenyl)-1-[(3R)-3-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92621989
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824
(3R)-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126445256
2-methyl-2-(4-methylphenyl)-1-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110244181
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 119593580
2-methyl-2-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 113198016
(1-methylimidazol-2-yl)-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124980175
5-methyl-1-[2-oxo-2-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 99937306
2,2-dimethyl-1-(3-pyridin-2-ylpiperidin-1-yl)propan-1-one
CID 110256044
6-methyl-3-(3-pyrimidin-4-ylpiperidine-1-carbonyl)-1H-pyridin-2-one
CID 77083127

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one (CID 110114958) is 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one is Cc1ccc(C(C)(C)C(=O)N2CCCC(c3ccncn3)C2)cc1.
What is the InChIKey of 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one?
The InChIKey is CYLOKZQSMNCVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-15-6-8-17(9-7-15)20(2,3)19(24)23-12-4-5-16(13-23)18-10-11-21-14-22-18/h6-11,14,16H,4-5,12-13H2,1-3H3.
What are the key properties of 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one?
2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 110114958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).