4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C17H18N6O2 — CID 136861424

IUPAC4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)cc(=O)[nH]1
InChIInChI=1S/C17H18N6O2/c1-10-18-14(8-16(24)19-10)12-3-2-6-23(9-12)17(25)11-4-5-13-15(7-11)21-22-20-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,18,19,24)(H,20,21,22)/t12-/m1/s1
InChIKeyVPPFIFGNUJMFJK-GFCCVEGCSA-N
MW338.37 g/mol
LogP1.37
Rot. Bonds2

About 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136861424) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136861424
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)cc(=O)[nH]1
InChIInChI=1S/C17H18N6O2/c1-10-18-14(8-16(24)19-10)12-3-2-6-23(9-12)17(25)11-4-5-13-15(7-11)21-22-20-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,18,19,24)(H,20,21,22)/t12-/m1/s1
InChIKeyVPPFIFGNUJMFJK-GFCCVEGCSA-N
XLogP1.37
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110115037
2H-benzotriazol-5-yl-[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124942665
2-methyl-4-[(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136799295
6-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 124963530
2H-benzotriazol-5-yl-(3-pyrazin-2-ylpiperidin-1-yl)methanone
CID 110102495
2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136696802
2-methyl-4-[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136804333
2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135858414
2-methyl-4-[(3S)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706677
2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706676
(2-methyl-3H-benzimidazol-5-yl)-[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124996331
(2-methyl-3H-benzimidazol-5-yl)-[3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 127246184

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136861424) is 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc([C@@H]2CCCN(C(=O)c3ccc4n[nH]nc4c3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is VPPFIFGNUJMFJK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-10-18-14(8-16(24)19-10)12-3-2-6-23(9-12)17(25)11-4-5-13-15(7-11)21-22-20-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,18,19,24)(H,20,21,22)/t12-/m1/s1.
What are the key properties of 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 338.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136861424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).