6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one

C9H13ClN2O2 — CID 114581785

IUPAC6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCCCO
InChIInChI=1S/C9H13ClN2O2/c1-7-11-8(10)6-9(14)12(7)4-2-3-5-13/h6,13H,2-5H2,1H3
InChIKeyVGSYJGKJPHSMBH-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.98
Rot. Bonds4

About 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one

6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one (PubChem CID 114581785) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one
PubChem CID114581785
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCCCO
InChIInChI=1S/C9H13ClN2O2/c1-7-11-8(10)6-9(14)12(7)4-2-3-5-13/h6,13H,2-5H2,1H3
InChIKeyVGSYJGKJPHSMBH-UHFFFAOYSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Actinium;6-amino-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one
CID 23518642
6-Amino-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one
CID 23518643
3-(4-Hydroxybutyl)-2,6-dimethylpyrimidin-4-one
CID 63769737
3-(4-Hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one
CID 66343154
6-Chloro-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one
CID 107706068
6-Chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one
CID 107706084
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one (CID 114581785) is 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCCCO.
What is the InChIKey of 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one?
The InChIKey is VGSYJGKJPHSMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-7-11-8(10)6-9(14)12(7)4-2-3-5-13/h6,13H,2-5H2,1H3.
What are the key properties of 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one?
6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-hydroxybutyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).