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

C12H17ClN2O — CID 14989894

IUPAC3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCCl)C(C)CCC2
InChIInChI=1S/C12H17ClN2O/c1-8-4-3-5-11-14-9(2)10(6-7-13)12(16)15(8)11/h8H,3-7H2,1-2H3
InChIKeyDXRMBJMPMJEYFI-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.23
Rot. Bonds2

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

3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 14989894) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID14989894
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCCl)C(C)CCC2
InChIInChI=1S/C12H17ClN2O/c1-8-4-3-5-11-14-9(2)10(6-7-13)12(16)15(8)11/h8H,3-7H2,1-2H3
InChIKeyDXRMBJMPMJEYFI-UHFFFAOYSA-N
XLogP2.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chloroethyl)-2,6-dimethyl-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)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 14989894) is 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCCl)C(C)CCC2.
What is the InChIKey of 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DXRMBJMPMJEYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8-4-3-5-11-14-9(2)10(6-7-13)12(16)15(8)11/h8H,3-7H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 240.73 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 14989894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).