1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one

C28H28BrN7O — CID 70279263

About 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one

1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 70279263) has the molecular formula C28H28BrN7O and a molecular weight of 558.48 g/mol. Its IUPAC name is 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 70279263
• Molecular Formula: C28H28BrN7O
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.15
• IUPAC Name: 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCc1cn(-c2c(Br)cccc2C(C)C)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H28BrN7O/c1-4-7-21-17-36(26-22(18(2)3)8-5-10-24(26)29)28(37)35(21)16-19-11-13-20(14-12-19)25-23(9-6-15-30-25)27-31-33-34-32-27/h5-6,8-15,17-18H,4,7,16H2,1-3H3,(H,31,32,33,34)
• InChIKey: DBANKAGLRAEJKQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one (CID 70279263) is 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one is CCCc1cn(-c2c(Br)cccc2C(C)C)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The InChIKey is DBANKAGLRAEJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN7O/c1-4-7-21-17-36(26-22(18(2)3)8-5-10-24(26)29)28(37)35(21)16-19-11-13-20(14-12-19)25-23(9-6-15-30-25)27-31-33-34-32-27/h5-6,8-15,17-18H,4,7,16H2,1-3H3,(H,31,32,33,34).

What are the key properties of 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 558.48 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 70279263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).