1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea

C25H25BrClN5O — CID 3197696

About 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea

1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea (PubChem CID 3197696) has the molecular formula C25H25BrClN5O and a molecular weight of 526.87 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea
• PubChem CID: 3197696
• Molecular Formula: C25H25BrClN5O
• Molecular Weight: 526.87 g/mol
• Exact Mass: 525.09
• IUPAC Name: 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea
• SMILES: CCCCc1nc2cc(NC(=O)Nc3ccc(Cl)cc3)c(C)nc2n1Cc1ccc(Br)cc1
• InChI: InChI=1S/C25H25BrClN5O/c1-3-4-5-23-30-22-14-21(31-25(33)29-20-12-10-19(27)11-13-20)16(2)28-24(22)32(23)15-17-6-8-18(26)9-7-17/h6-14H,3-5,15H2,1-2H3,(H2,29,31,33)
• InChIKey: CPNRTEUHMKGBKL-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.87
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea?

The IUPAC name of 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea (CID 3197696) is 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea?

The canonical SMILES for 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea is CCCCc1nc2cc(NC(=O)Nc3ccc(Cl)cc3)c(C)nc2n1Cc1ccc(Br)cc1.

What is the InChIKey of 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea?

The InChIKey is CPNRTEUHMKGBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN5O/c1-3-4-5-23-30-22-14-21(31-25(33)29-20-12-10-19(27)11-13-20)16(2)28-24(22)32(23)15-17-6-8-18(26)9-7-17/h6-14H,3-5,15H2,1-2H3,(H2,29,31,33).

What are the key properties of 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea?

1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea has a molecular weight of 526.87 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 3197696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).