1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea

C18H20BrN5O — CID 645806

IUPAC1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2nc(C)n(Cc3ccc(Br)cc3)c2nc1C
InChIInChI=1S/C18H20BrN5O/c1-4-20-18(25)23-15-9-16-17(21-11(15)2)24(12(3)22-16)10-13-5-7-14(19)8-6-13/h5-9H,4,10H2,1-3H3,(H2,20,23,25)
InChIKeyNABPCWWFJWVZCG-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.00
Rot. Bonds4

About 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea

1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea (PubChem CID 645806) has the molecular formula C18H20BrN5O and a molecular weight of 402.30 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea
PubChem CID645806
Molecular FormulaC18H20BrN5O
Molecular Weight402.30 g/mol
Exact Mass401.09
IUPAC Name1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2nc(C)n(Cc3ccc(Br)cc3)c2nc1C
InChIInChI=1S/C18H20BrN5O/c1-4-20-18(25)23-15-9-16-17(21-11(15)2)24(12(3)22-16)10-13-5-7-14(19)8-6-13/h5-9H,4,10H2,1-3H3,(H2,20,23,25)
InChIKeyNABPCWWFJWVZCG-UHFFFAOYSA-N
XLogP4.00
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea?
The IUPAC name of 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea (CID 645806) is 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea.
What is the SMILES notation for 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea?
The canonical SMILES for 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea is CCNC(=O)Nc1cc2nc(C)n(Cc3ccc(Br)cc3)c2nc1C.
What is the InChIKey of 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea?
The InChIKey is NABPCWWFJWVZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O/c1-4-20-18(25)23-15-9-16-17(21-11(15)2)24(12(3)22-16)10-13-5-7-14(19)8-6-13/h5-9H,4,10H2,1-3H3,(H2,20,23,25).
What are the key properties of 1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea?
1-[3-[(4-bromophenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea has a molecular weight of 402.30 g/mol, XLogP of 4.00, 4 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]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea is sourced from PubChem (CID 645806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).