4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C31H35N7O — CID 54458184

About 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 54458184) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54458184
• Molecular Formula: C31H35N7O
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.29
• IUPAC Name: 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(C)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C31H35N7O/c1-6-7-12-23-20-38(28-21(2)11-10-15-26(28)31(3,4)5)30(39)37(23)19-22-16-17-27(32-18-22)24-13-8-9-14-25(24)29-33-35-36-34-29/h8-11,13-18,20H,6-7,12,19H2,1-5H3,(H,33,34,35,36)
• InChIKey: WZRNXQUHAKACJU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 54458184) is 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is WZRNXQUHAKACJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-6-7-12-23-20-38(28-21(2)11-10-15-26(28)31(3,4)5)30(39)37(23)19-22-16-17-27(32-18-22)24-13-8-9-14-25(24)29-33-35-36-34-29/h8-11,13-18,20H,6-7,12,19H2,1-5H3,(H,33,34,35,36).

What are the key properties of 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 521.67 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54458184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).