2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine

C15H16ClN5 — CID 79277501

IUPAC2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine
SMILESCc1nccc(Cn2c(CCCl)nc3c(C)ccnc32)n1
InChIInChI=1S/C15H16ClN5/c1-10-4-7-18-15-14(10)20-13(3-6-16)21(15)9-12-5-8-17-11(2)19-12/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyAYTGFRSOGMJAQI-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.67
Rot. Bonds4

About 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine

2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine (PubChem CID 79277501) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine
PubChem CID79277501
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine
SMILESCc1nccc(Cn2c(CCCl)nc3c(C)ccnc32)n1
InChIInChI=1S/C15H16ClN5/c1-10-4-7-18-15-14(10)20-13(3-6-16)21(15)9-12-5-8-17-11(2)19-12/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyAYTGFRSOGMJAQI-UHFFFAOYSA-N
XLogP2.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine (CID 79277501) is 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine is Cc1nccc(Cn2c(CCCl)nc3c(C)ccnc32)n1.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine?
The InChIKey is AYTGFRSOGMJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-10-4-7-18-15-14(10)20-13(3-6-16)21(15)9-12-5-8-17-11(2)19-12/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 301.78 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 79277501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).