2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone

C17H18N6O — CID 110115037

IUPAC2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1nccc(C2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)n1
InChIInChI=1S/C17H18N6O/c1-11-18-7-6-14(19-11)13-3-2-8-23(10-13)17(24)12-4-5-15-16(9-12)21-22-20-15/h4-7,9,13H,2-3,8,10H2,1H3,(H,20,21,22)
InChIKeyAIIBNIDZOMTHIR-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.08
Rot. Bonds2

About 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone

2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 110115037) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID110115037
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1nccc(C2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)n1
InChIInChI=1S/C17H18N6O/c1-11-18-7-6-14(19-11)13-3-2-8-23(10-13)17(24)12-4-5-15-16(9-12)21-22-20-15/h4-7,9,13H,2-3,8,10H2,1H3,(H,20,21,22)
InChIKeyAIIBNIDZOMTHIR-UHFFFAOYSA-N
XLogP2.08
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124968705
2H-benzotriazol-5-yl-[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124942665
2H-benzotriazol-5-yl-(3-pyrazin-2-ylpiperidin-1-yl)methanone
CID 110102495
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424
6-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 124963530
[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124966908
cyclobutyl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110253739
[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 110114980
[1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70742832
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124973256
(3,4-dimethylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137615

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 110115037) is 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone is Cc1nccc(C2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)n1.
What is the InChIKey of 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is AIIBNIDZOMTHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11-18-7-6-14(19-11)13-3-2-8-23(10-13)17(24)12-4-5-15-16(9-12)21-22-20-15/h4-7,9,13H,2-3,8,10H2,1H3,(H,20,21,22).
What are the key properties of 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone?
2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 322.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110115037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).