3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea

C13H17BrClN5O — CID 83112602

IUPAC3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
SMILESCC(Cl)c1nc2cc(Br)cnc2n1CCNC(=O)N(C)C
InChIInChI=1S/C13H17BrClN5O/c1-8(15)11-18-10-6-9(14)7-17-12(10)20(11)5-4-16-13(21)19(2)3/h6-8H,4-5H2,1-3H3,(H,16,21)
InChIKeyYPWMYHZHZWLTLV-UHFFFAOYSA-N
MW374.67 g/mol
LogP2.76
Rot. Bonds4

About 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea

3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea (PubChem CID 83112602) has the molecular formula C13H17BrClN5O and a molecular weight of 374.67 g/mol. Its IUPAC name is 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
PubChem CID83112602
Molecular FormulaC13H17BrClN5O
Molecular Weight374.67 g/mol
Exact Mass373.03
IUPAC Name3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
SMILESCC(Cl)c1nc2cc(Br)cnc2n1CCNC(=O)N(C)C
InChIInChI=1S/C13H17BrClN5O/c1-8(15)11-18-10-6-9(14)7-17-12(10)20(11)5-4-16-13(21)19(2)3/h6-8H,4-5H2,1-3H3,(H,16,21)
InChIKeyYPWMYHZHZWLTLV-UHFFFAOYSA-N
XLogP2.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea (CID 83112602) is 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea is CC(Cl)c1nc2cc(Br)cnc2n1CCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The InChIKey is YPWMYHZHZWLTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN5O/c1-8(15)11-18-10-6-9(14)7-17-12(10)20(11)5-4-16-13(21)19(2)3/h6-8H,4-5H2,1-3H3,(H,16,21).
What are the key properties of 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea has a molecular weight of 374.67 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83112602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).