1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one

C9H13ClN2O2 — CID 112560032

IUPAC1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(O)CCl)c(=O)n1
InChIInChI=1S/C9H13ClN2O2/c1-6-3-7(2)12(9(14)11-6)5-8(13)4-10/h3,8,13H,4-5H2,1-2H3
InChIKeyLZDSWQLVUVJGGZ-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.46
Rot. Bonds3

About 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one

1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 112560032) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
PubChem CID112560032
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(O)CCl)c(=O)n1
InChIInChI=1S/C9H13ClN2O2/c1-6-3-7(2)12(9(14)11-6)5-8(13)4-10/h3,8,13H,4-5H2,1-2H3
InChIKeyLZDSWQLVUVJGGZ-UHFFFAOYSA-N
XLogP0.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.46
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 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one (CID 112560032) is 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(O)CCl)c(=O)n1.
What is the InChIKey of 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is LZDSWQLVUVJGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6-3-7(2)12(9(14)11-6)5-8(13)4-10/h3,8,13H,4-5H2,1-2H3.
What are the key properties of 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 216.67 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 112560032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).