2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid

C16H18N4O3 — CID 15346527

IUPAC2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)c(C3=NC(C)(C(C)C)C(=O)N3)ccc2[nH]1
InChIInChI=1S/C16H18N4O3/c1-7(2)16(4)15(23)19-13(20-16)9-5-6-10-12(11(9)14(21)22)18-8(3)17-10/h5-7H,1-4H3,(H,17,18)(H,21,22)(H,19,20,23)
InChIKeyHYBVDCJLTZIUHE-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.86
Rot. Bonds3

About 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid

2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 15346527) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
PubChem CID15346527
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)c(C3=NC(C)(C(C)C)C(=O)N3)ccc2[nH]1
InChIInChI=1S/C16H18N4O3/c1-7(2)16(4)15(23)19-13(20-16)9-5-6-10-12(11(9)14(21)22)18-8(3)17-10/h5-7H,1-4H3,(H,17,18)(H,21,22)(H,19,20,23)
InChIKeyHYBVDCJLTZIUHE-UHFFFAOYSA-N
XLogP1.86
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid (CID 15346527) is 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)c(C3=NC(C)(C(C)C)C(=O)N3)ccc2[nH]1.
What is the InChIKey of 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is HYBVDCJLTZIUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-7(2)16(4)15(23)19-13(20-16)9-5-6-10-12(11(9)14(21)22)18-8(3)17-10/h5-7H,1-4H3,(H,17,18)(H,21,22)(H,19,20,23).
What are the key properties of 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid?
2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 15346527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).