butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate

C18H21ClN2O2 — CID 23462990

IUPACbutyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(-c2ccnc(C)c2)c(CC)nc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-4-6-9-23-18(22)15-11-14(16(5-2)21-17(15)19)13-7-8-20-12(3)10-13/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyHORBSBWFGGNJLJ-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.62
Rot. Bonds6

About butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate

butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate (PubChem CID 23462990) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate
PubChem CID23462990
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Namebutyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(-c2ccnc(C)c2)c(CC)nc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-4-6-9-23-18(22)15-11-14(16(5-2)21-17(15)19)13-7-8-20-12(3)10-13/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyHORBSBWFGGNJLJ-UHFFFAOYSA-N
XLogP4.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate (CID 23462990) is butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate is CCCCOC(=O)c1cc(-c2ccnc(C)c2)c(CC)nc1Cl.
What is the InChIKey of butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate?
The InChIKey is HORBSBWFGGNJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-4-6-9-23-18(22)15-11-14(16(5-2)21-17(15)19)13-7-8-20-12(3)10-13/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate?
butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 23462990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).