2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one

C17H22N4O — CID 131901880

IUPAC2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC(c2ccncn2)C1)n1cccc1
InChIInChI=1S/C17H22N4O/c1-17(2,21-10-3-4-11-21)16(22)20-9-5-6-14(12-20)15-7-8-18-13-19-15/h3-4,7-8,10-11,13-14H,5-6,9,12H2,1-2H3
InChIKeyPWIJZQRPFAIJCN-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.42
Rot. Bonds3

About 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one

2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one (PubChem CID 131901880) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one
PubChem CID131901880
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC(c2ccncn2)C1)n1cccc1
InChIInChI=1S/C17H22N4O/c1-17(2,21-10-3-4-11-21)16(22)20-9-5-6-14(12-20)15-7-8-18-13-19-15/h3-4,7-8,10-11,13-14H,5-6,9,12H2,1-2H3
InChIKeyPWIJZQRPFAIJCN-UHFFFAOYSA-N
XLogP2.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 110114958
(3R)-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126445256
(1-methylimidazol-2-yl)-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124980175
2,2-dimethyl-1-(3-pyridin-2-ylpiperidin-1-yl)propan-1-one
CID 110256044
3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 124989317
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824
(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
CID 125018008
(2-methoxy-3-pyridinyl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124942438
(2-methoxy-3-pyridinyl)-(3-pyrimidin-4-ylpiperidin-1-yl)methanone
CID 110114882
N-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]methanesulfonamide
CID 110096368
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90649172
1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124957234

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one?
The IUPAC name of 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one (CID 131901880) is 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one is CC(C)(C(=O)N1CCCC(c2ccncn2)C1)n1cccc1.
What is the InChIKey of 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one?
The InChIKey is PWIJZQRPFAIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-17(2,21-10-3-4-11-21)16(22)20-9-5-6-14(12-20)15-7-8-18-13-19-15/h3-4,7-8,10-11,13-14H,5-6,9,12H2,1-2H3.
What are the key properties of 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one?
2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 131901880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).