3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C12H17ClN2O2 — CID 18353639

IUPAC3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCOC1CCc2nc(C)c(CCCl)c(=O)n2C1
InChIInChI=1S/C12H17ClN2O2/c1-8-10(5-6-13)12(16)15-7-9(17-2)3-4-11(15)14-8/h9H,3-7H2,1-2H3
InChIKeyUVZFGKIIHMPPOW-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.29
Rot. Bonds3

About 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 18353639) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID18353639
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCOC1CCc2nc(C)c(CCCl)c(=O)n2C1
InChIInChI=1S/C12H17ClN2O2/c1-8-10(5-6-13)12(16)15-7-9(17-2)3-4-11(15)14-8/h9H,3-7H2,1-2H3
InChIKeyUVZFGKIIHMPPOW-UHFFFAOYSA-N
XLogP1.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one 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 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 18353639) is 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is COC1CCc2nc(C)c(CCCl)c(=O)n2C1.
What is the InChIKey of 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UVZFGKIIHMPPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8-10(5-6-13)12(16)15-7-9(17-2)3-4-11(15)14-8/h9H,3-7H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 256.73 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18353639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).