methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate

C15H20ClN3O2 — CID 81140169

IUPACmethyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1c(C(C)Cl)nc2ccc(C)nc21
InChIInChI=1S/C15H20ClN3O2/c1-8(2)12(15(20)21-5)19-13(10(4)16)18-11-7-6-9(3)17-14(11)19/h6-8,10,12H,1-5H3
InChIKeyONAHPYPRWHFFSE-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.41
Rot. Bonds4

About methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate

methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate (PubChem CID 81140169) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate
PubChem CID81140169
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Namemethyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1c(C(C)Cl)nc2ccc(C)nc21
InChIInChI=1S/C15H20ClN3O2/c1-8(2)12(15(20)21-5)19-13(10(4)16)18-11-7-6-9(3)17-14(11)19/h6-8,10,12H,1-5H3
InChIKeyONAHPYPRWHFFSE-UHFFFAOYSA-N
XLogP3.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.41
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 methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate (CID 81140169) is methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate is COC(=O)C(C(C)C)n1c(C(C)Cl)nc2ccc(C)nc21.
What is the InChIKey of methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate?
The InChIKey is ONAHPYPRWHFFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-8(2)12(15(20)21-5)19-13(10(4)16)18-11-7-6-9(3)17-14(11)19/h6-8,10,12H,1-5H3.
What are the key properties of methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate?
methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate has a molecular weight of 309.80 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate is sourced from PubChem (CID 81140169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).