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

C14H21ClN2O3 — CID 21473724

IUPAC3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCOCCOC1CCCn2c1nc(C)c(CCCl)c2=O
InChIInChI=1S/C14H21ClN2O3/c1-10-11(5-6-15)14(18)17-7-3-4-12(13(17)16-10)20-9-8-19-2/h12H,3-9H2,1-2H3
InChIKeyLTZKYHAEMUFRNB-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.83
Rot. Bonds6

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

3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 21473724) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID21473724
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCOCCOC1CCCn2c1nc(C)c(CCCl)c2=O
InChIInChI=1S/C14H21ClN2O3/c1-10-11(5-6-15)14(18)17-7-3-4-12(13(17)16-10)20-9-8-19-2/h12H,3-9H2,1-2H3
InChIKeyLTZKYHAEMUFRNB-UHFFFAOYSA-N
XLogP1.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 21473724) is 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is COCCOC1CCCn2c1nc(C)c(CCCl)c2=O.
What is the InChIKey of 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LTZKYHAEMUFRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-10-11(5-6-15)14(18)17-7-3-4-12(13(17)16-10)20-9-8-19-2/h12H,3-9H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 300.79 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-9-(2-methoxyethoxy)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 21473724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).