1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one

C17H23N5O — CID 126776469

IUPAC1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
SMILESCn1ccnc1CC1CCCN(C(=O)CCc2ccncn2)C1
InChIInChI=1S/C17H23N5O/c1-21-10-8-19-16(21)11-14-3-2-9-22(12-14)17(23)5-4-15-6-7-18-13-20-15/h6-8,10,13-14H,2-5,9,11-12H2,1H3
InChIKeyFXTDHUBJFZTXRO-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.62
Rot. Bonds5

About 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one

1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one (PubChem CID 126776469) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
PubChem CID126776469
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
SMILESCn1ccnc1CC1CCCN(C(=O)CCc2ccncn2)C1
InChIInChI=1S/C17H23N5O/c1-21-10-8-19-16(21)11-14-3-2-9-22(12-14)17(23)5-4-15-6-7-18-13-20-15/h6-8,10,13-14H,2-5,9,11-12H2,1H3
InChIKeyFXTDHUBJFZTXRO-UHFFFAOYSA-N
XLogP1.62
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95843170
2-methoxy-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
CID 110269320
(2R)-2-amino-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 120992898
1-[3-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;hydrochloride
CID 134205518
[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 71847443
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 97075864
(3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 124588257
1-(2,6-dimethylmorpholin-4-yl)-2-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 86771068
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 100904592
1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
CID 126794912
3-[(1-methylimidazol-2-yl)methyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboxamide
CID 71915673
[2-(4-fluorophenyl)cyclopropyl]-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 71915908

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The IUPAC name of 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one (CID 126776469) is 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one.
What is the SMILES notation for 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The canonical SMILES for 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one is Cn1ccnc1CC1CCCN(C(=O)CCc2ccncn2)C1.
What is the InChIKey of 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The InChIKey is FXTDHUBJFZTXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-21-10-8-19-16(21)11-14-3-2-9-22(12-14)17(23)5-4-15-6-7-18-13-20-15/h6-8,10,13-14H,2-5,9,11-12H2,1H3.
What are the key properties of 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one?
1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one has a molecular weight of 313.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one is sourced from PubChem (CID 126776469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).