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

C16H23ClN2O3 — CID 25183617

IUPAC3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2OC1CCCCO1
InChIInChI=1S/C16H23ClN2O3/c1-11-12(7-8-17)16(20)19-9-4-5-13(15(19)18-11)22-14-6-2-3-10-21-14/h13-14H,2-10H2,1H3
InChIKeySQJKKBLFPYNVAH-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.71
Rot. Bonds4

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

3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 25183617) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID25183617
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2OC1CCCCO1
InChIInChI=1S/C16H23ClN2O3/c1-11-12(7-8-17)16(20)19-9-4-5-13(15(19)18-11)22-14-6-2-3-10-21-14/h13-14H,2-10H2,1H3
InChIKeySQJKKBLFPYNVAH-UHFFFAOYSA-N
XLogP2.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-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-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 25183617) is 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCCl)CCCC2OC1CCCCO1.
What is the InChIKey of 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SQJKKBLFPYNVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11-12(7-8-17)16(20)19-9-4-5-13(15(19)18-11)22-14-6-2-3-10-21-14/h13-14H,2-10H2,1H3.
What are the key properties of 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 326.82 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 25183617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).