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

C25H26ClN5O — CID 3205887

IUPAC1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea
SMILESCCCCc1nc2cc(NC(=O)Nc3ccc(Cl)cc3)c(C)nc2n1Cc1ccccc1
InChIInChI=1S/C25H26ClN5O/c1-3-4-10-23-29-22-15-21(30-25(32)28-20-13-11-19(26)12-14-20)17(2)27-24(22)31(23)16-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16H2,1-2H3,(H2,28,30,32)
InChIKeyXBPLFNXXDXHRBP-UHFFFAOYSA-N
MW447.97 g/mol
LogP6.43
Rot. Bonds7

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

1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea (PubChem CID 3205887) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea
PubChem CID3205887
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea
SMILESCCCCc1nc2cc(NC(=O)Nc3ccc(Cl)cc3)c(C)nc2n1Cc1ccccc1
InChIInChI=1S/C25H26ClN5O/c1-3-4-10-23-29-22-15-21(30-25(32)28-20-13-11-19(26)12-14-20)17(2)27-24(22)31(23)16-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16H2,1-2H3,(H2,28,30,32)
InChIKeyXBPLFNXXDXHRBP-UHFFFAOYSA-N
XLogP6.43
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea (CID 3205887) is 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea is CCCCc1nc2cc(NC(=O)Nc3ccc(Cl)cc3)c(C)nc2n1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea?
The InChIKey is XBPLFNXXDXHRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-3-4-10-23-29-22-15-21(30-25(32)28-20-13-11-19(26)12-14-20)17(2)27-24(22)31(23)16-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16H2,1-2H3,(H2,28,30,32).
What are the key properties of 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea?
1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea has a molecular weight of 447.97 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 3205887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).