5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one

C16H13N5O2 — CID 110743513

IUPAC5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C(=O)c2ccc3nc[nH]c3c2)c2cc(N)ccc21
InChIInChI=1S/C16H13N5O2/c1-20-13-5-3-10(17)7-14(13)21(16(20)23)15(22)9-2-4-11-12(6-9)19-8-18-11/h2-8H,17H2,1H3,(H,18,19)
InChIKeyYVOWSINDOHUJTR-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.49
Rot. Bonds1

About 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one

5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one (PubChem CID 110743513) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one
PubChem CID110743513
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C(=O)c2ccc3nc[nH]c3c2)c2cc(N)ccc21
InChIInChI=1S/C16H13N5O2/c1-20-13-5-3-10(17)7-14(13)21(16(20)23)15(22)9-2-4-11-12(6-9)19-8-18-11/h2-8H,17H2,1H3,(H,18,19)
InChIKeyYVOWSINDOHUJTR-UHFFFAOYSA-N
XLogP1.49
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(3-fluorobenzoyl)-1-methylbenzimidazol-2-one
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1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
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(5-amino-3-methylpyrazol-1-yl)-(3H-benzimidazol-5-yl)methanone
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5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one
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(5-amino-2-methylbenzimidazol-1-yl)-(1H-indol-6-yl)methanone
CID 112527634
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
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3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
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3H-benzimidazol-5-yl-(4-methylsulfonylpiperidin-1-yl)methanone
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[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 126783994
3H-benzimidazol-5-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605111

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one (CID 110743513) is 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(C(=O)c2ccc3nc[nH]c3c2)c2cc(N)ccc21.
What is the InChIKey of 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one?
The InChIKey is YVOWSINDOHUJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-20-13-5-3-10(17)7-14(13)21(16(20)23)15(22)9-2-4-11-12(6-9)19-8-18-11/h2-8H,17H2,1H3,(H,18,19).
What are the key properties of 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one?
5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one has a molecular weight of 307.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 110743513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).