[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

C20H23N5O — CID 95227399

IUPAC[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nc(C)n1
InChIInChI=1S/C20H23N5O/c1-13-10-18(22-14(2)21-13)20(26)25-9-5-6-15(12-25)11-19-23-16-7-3-4-8-17(16)24-19/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyIJICUAXNKUFTKT-HNNXBMFYSA-N
MW349.44 g/mol
LogP3.06
Rot. Bonds3

About [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 95227399) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
PubChem CID95227399
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nc(C)n1
InChIInChI=1S/C20H23N5O/c1-13-10-18(22-14(2)21-13)20(26)25-9-5-6-15(12-25)11-19-23-16-7-3-4-8-17(16)24-19/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyIJICUAXNKUFTKT-HNNXBMFYSA-N
XLogP3.06
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 97145071
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97131598
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
CID 97112186
5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95219183
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 70781186
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
CID 97150529
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
3-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one
CID 172666091
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 97136974
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 70720168

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (CID 95227399) is [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is Cc1cc(C(=O)N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nc(C)n1.
What is the InChIKey of [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is IJICUAXNKUFTKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13-10-18(22-14(2)21-13)20(26)25-9-5-6-15(12-25)11-19-23-16-7-3-4-8-17(16)24-19/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 349.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 95227399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).