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

C10H13ClN2O2 — CID 18372420

IUPAC3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(CCCl)cnc2n1CCCC2O
InChIInChI=1S/C10H13ClN2O2/c11-4-3-7-6-12-9-8(14)2-1-5-13(9)10(7)15/h6,8,14H,1-5H2
InChIKeyWTKINGFDZAFCLN-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.85
Rot. Bonds2

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

3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 18372420) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID18372420
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(CCCl)cnc2n1CCCC2O
InChIInChI=1S/C10H13ClN2O2/c11-4-3-7-6-12-9-8(14)2-1-5-13(9)10(7)15/h6,8,14H,1-5H2
InChIKeyWTKINGFDZAFCLN-UHFFFAOYSA-N
XLogP0.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.85
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-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 18372420) is 3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is O=c1c(CCCl)cnc2n1CCCC2O.
What is the InChIKey of 3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WTKINGFDZAFCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c11-4-3-7-6-12-9-8(14)2-1-5-13(9)10(7)15/h6,8,14H,1-5H2.
What are the key properties of 3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-(2-chloroethyl)-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 228.68 g/mol, XLogP of 0.85, 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-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18372420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).