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

C12H15Cl2N5O — CID 83115515

IUPAC3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(CCl)nc2cc(Cl)cnc21
InChIInChI=1S/C12H15Cl2N5O/c1-18(2)12(20)15-3-4-19-10(6-13)17-9-5-8(14)7-16-11(9)19/h5,7H,3-4,6H2,1-2H3,(H,15,20)
InChIKeyLPRKYKHEWBZGJO-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.09
Rot. Bonds4

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

3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea (PubChem CID 83115515) has the molecular formula C12H15Cl2N5O and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
PubChem CID83115515
Molecular FormulaC12H15Cl2N5O
Molecular Weight316.19 g/mol
Exact Mass315.07
IUPAC Name3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(CCl)nc2cc(Cl)cnc21
InChIInChI=1S/C12H15Cl2N5O/c1-18(2)12(20)15-3-4-19-10(6-13)17-9-5-8(14)7-16-11(9)19/h5,7H,3-4,6H2,1-2H3,(H,15,20)
InChIKeyLPRKYKHEWBZGJO-UHFFFAOYSA-N
XLogP2.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.09
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-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea (CID 83115515) is 3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCn1c(CCl)nc2cc(Cl)cnc21.
What is the InChIKey of 3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
The InChIKey is LPRKYKHEWBZGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N5O/c1-18(2)12(20)15-3-4-19-10(6-13)17-9-5-8(14)7-16-11(9)19/h5,7H,3-4,6H2,1-2H3,(H,15,20).
What are the key properties of 3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea?
3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea has a molecular weight of 316.19 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83115515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).