6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one

C9H13ClN2O2 — CID 114581806

IUPAC6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC(C)CO
InChIInChI=1S/C9H13ClN2O2/c1-6(5-13)4-12-7(2)11-8(10)3-9(12)14/h3,6,13H,4-5H2,1-2H3
InChIKeyWUKDDDCWSAUEBE-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.83
Rot. Bonds3

About 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one

6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one (PubChem CID 114581806) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one
PubChem CID114581806
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC(C)CO
InChIInChI=1S/C9H13ClN2O2/c1-6(5-13)4-12-7(2)11-8(10)3-9(12)14/h3,6,13H,4-5H2,1-2H3
InChIKeyWUKDDDCWSAUEBE-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Hydroxypropyl)-2,6-dimethylpyrimidin-4-one
CID 63769735
6-Chloro-3-[3-(2-methoxyethoxy)propyl]-2-propan-2-ylpyrimidin-4-one
CID 113813157
6-Chloro-3-(6-hydroxyhexyl)-2-propan-2-ylpyrimidin-4-one
CID 113991798
6-Chloro-3-(2-hydroxyethyl)-2-methylpyrimidin-4-one
CID 114581600
6-Chloro-3-(3-hydroxypropyl)-2-methylpyrimidin-4-one
CID 114581625
6-Chloro-3-(2-hydroxypropyl)-2-methylpyrimidin-4-one
CID 114581683
6-Chloro-3-(2,3-dihydroxypropyl)-2-methylpyrimidin-4-one
CID 114581723
6-Chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one
CID 114581724
6-Chloro-3-(3-hydroxybutyl)-2-methylpyrimidin-4-one
CID 114581755
6-Chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one
CID 114581785
6-Chloro-3-(3-hydroxy-3-methylbutyl)-2-methylpyrimidin-4-one
CID 114581801
6-Chloro-3-(5-hydroxypentyl)-2-methylpyrimidin-4-one
CID 114581824

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one (CID 114581806) is 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CC(C)CO.
What is the InChIKey of 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one?
The InChIKey is WUKDDDCWSAUEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6(5-13)4-12-7(2)11-8(10)3-9(12)14/h3,6,13H,4-5H2,1-2H3.
What are the key properties of 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one?
6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-hydroxy-2-methylpropyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).