[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate

C13H17ClN2O3 — CID 25189851

IUPAC[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate
SMILESCC(=O)OC1CCCn2c1nc(C)c(CCCl)c2=O
InChIInChI=1S/C13H17ClN2O3/c1-8-10(5-6-14)13(18)16-7-3-4-11(12(16)15-8)19-9(2)17/h11H,3-7H2,1-2H3
InChIKeyAJKQHEMGZSWSJF-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.73
Rot. Bonds3

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

[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate (PubChem CID 25189851) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate.

Molecular Properties

Compound Name[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate
PubChem CID25189851
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate
SMILESCC(=O)OC1CCCn2c1nc(C)c(CCCl)c2=O
InChIInChI=1S/C13H17ClN2O3/c1-8-10(5-6-14)13(18)16-7-3-4-11(12(16)15-8)19-9(2)17/h11H,3-7H2,1-2H3
InChIKeyAJKQHEMGZSWSJF-UHFFFAOYSA-N
XLogP1.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido(1,2-a)-pyrimidin-4-one
CID 15547194
3-(2-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
CID 49766142
3-(2-Chloroethyl)-7-methoxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 18353639
3-(2-chloroethyl)-6,7,8,9-tetrahydro-7-methoxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride
CID 18353641
3-(2-Chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 21473716
3-(2-Chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 21473724
3-(2-Chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 25183617
9-Butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 67589915
3-(1-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 68500133
Paliperidone Impurity 7
CID 71478264
9-((tert-butyldimethylsilyl)oxy)-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 86711135
[3-(2-Chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate
CID 118369212

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate?
The IUPAC name of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate (CID 25189851) is [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate.
What is the SMILES notation for [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate?
The canonical SMILES for [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate is CC(=O)OC1CCCn2c1nc(C)c(CCCl)c2=O.
What is the InChIKey of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate?
The InChIKey is AJKQHEMGZSWSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-10(5-6-14)13(18)16-7-3-4-11(12(16)15-8)19-9(2)17/h11H,3-7H2,1-2H3.
What are the key properties of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate?
[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate has a molecular weight of 284.74 g/mol, XLogP of 1.73, 3 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-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] acetate is sourced from PubChem (CID 25189851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).