1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea

C25H25ClN6O3 — CID 3204080

About 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea

1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea (PubChem CID 3204080) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea
• PubChem CID: 3204080
• Molecular Formula: C25H25ClN6O3
• Molecular Weight: 492.97 g/mol
• Exact Mass: 492.17
• IUPAC Name: 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea
• SMILES: CCCCc1nc2c(C)c(NC(=O)Nc3cccc(Cl)c3)cnc2n1Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H25ClN6O3/c1-3-4-11-22-30-23-16(2)21(29-25(33)28-19-9-6-8-18(26)13-19)14-27-24(23)31(22)15-17-7-5-10-20(12-17)32(34)35/h5-10,12-14H,3-4,11,15H2,1-2H3,(H2,28,29,33)
• InChIKey: SQBHUOXKKPWTOQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.97
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea?

The IUPAC name of 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea (CID 3204080) is 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea.

What is the SMILES notation for 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea?

The canonical SMILES for 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea is CCCCc1nc2c(C)c(NC(=O)Nc3cccc(Cl)c3)cnc2n1Cc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea?

The InChIKey is SQBHUOXKKPWTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-3-4-11-22-30-23-16(2)21(29-25(33)28-19-9-6-8-18(26)13-19)14-27-24(23)31(22)15-17-7-5-10-20(12-17)32(34)35/h5-10,12-14H,3-4,11,15H2,1-2H3,(H2,28,29,33).

What are the key properties of 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea?

1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea has a molecular weight of 492.97 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 3204080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).