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

C13H21ClN2O2 — CID 143746271

IUPAC3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane
SMILESCC.Cc1nc2n(c(=O)c1CCCl)CCCC2O
InChIInChI=1S/C11H15ClN2O2.C2H6/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;1-2/h9,15H,2-6H2,1H3;1-2H3
InChIKeyWZTBETBCHGESOY-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.19
Rot. Bonds2

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

3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane (PubChem CID 143746271) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane
PubChem CID143746271
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane
SMILESCC.Cc1nc2n(c(=O)c1CCCl)CCCC2O
InChIInChI=1S/C11H15ClN2O2.C2H6/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;1-2/h9,15H,2-6H2,1H3;1-2H3
InChIKeyWZTBETBCHGESOY-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane?
The IUPAC name of 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane (CID 143746271) is 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane.
What is the SMILES notation for 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane?
The canonical SMILES for 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane is CC.Cc1nc2n(c(=O)c1CCCl)CCCC2O.
What is the InChIKey of 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane?
The InChIKey is WZTBETBCHGESOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2.C2H6/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;1-2/h9,15H,2-6H2,1H3;1-2H3.
What are the key properties of 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane?
3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane has a molecular weight of 272.78 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane is sourced from PubChem (CID 143746271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).