3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea

C13H18ClN5O — CID 83114805

IUPAC3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
SMILESCC(Cl)c1nc2cccnc2n1CCNC(=O)N(C)C
InChIInChI=1S/C13H18ClN5O/c1-9(14)11-17-10-5-4-6-15-12(10)19(11)8-7-16-13(20)18(2)3/h4-6,9H,7-8H2,1-3H3,(H,16,20)
InChIKeySEPZKHBWXNOXAG-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.00
Rot. Bonds4

About 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea

3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea (PubChem CID 83114805) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
PubChem CID83114805
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
SMILESCC(Cl)c1nc2cccnc2n1CCNC(=O)N(C)C
InChIInChI=1S/C13H18ClN5O/c1-9(14)11-17-10-5-4-6-15-12(10)19(11)8-7-16-13(20)18(2)3/h4-6,9H,7-8H2,1-3H3,(H,16,20)
InChIKeySEPZKHBWXNOXAG-UHFFFAOYSA-N
XLogP2.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
CID 83112602
2-(1-chloroethyl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine
CID 79289928
2-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridine
CID 79294318
2-(1-chloroethyl)-3-(2-pyrrolidin-1-ylethyl)imidazo[4,5-b]pyridine
CID 79294964
2-(1-chloroethyl)-3-[2-(4-chlorophenyl)ethyl]imidazo[4,5-b]pyridine
CID 79274501
2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine
CID 79274516
2-(1-chloroethyl)-3-(2-cyclopentylethyl)imidazo[4,5-b]pyridine
CID 79294151
2-(1-chloroethyl)-3-(2-methylbutyl)imidazo[4,5-b]pyridine
CID 79295037
2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294750
2-[6-chloro-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethylurea
CID 83114812
2-(1-chloroethyl)-3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridine
CID 115990966
2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]propanamide
CID 79294510

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea (CID 83114805) is 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea is CC(Cl)c1nc2cccnc2n1CCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The InChIKey is SEPZKHBWXNOXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-9(14)11-17-10-5-4-6-15-12(10)19(11)8-7-16-13(20)18(2)3/h4-6,9H,7-8H2,1-3H3,(H,16,20).
What are the key properties of 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea has a molecular weight of 295.77 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83114805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).