2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one

C9H14N2O2 — CID 178102969

IUPAC2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CCCCO)n1
InChIInChI=1S/C9H14N2O2/c1-7-6-9(13)11-8(10-7)4-2-3-5-12/h6,12H,2-5H2,1H3,(H,10,11,13)
InChIKeyLUWNDSGWFOIVCH-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.39
Rot. Bonds4

About 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one

2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 178102969) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID178102969
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CCCCO)n1
InChIInChI=1S/C9H14N2O2/c1-7-6-9(13)11-8(10-7)4-2-3-5-12/h6,12H,2-5H2,1H3,(H,10,11,13)
InChIKeyLUWNDSGWFOIVCH-UHFFFAOYSA-N
XLogP0.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methyl-6-oxo-1,6-dihydro-pyrimidin-2-yl)-butyric acid
CID 135604876
4(3H)-Pyrimidinone, 2-(2-hydroxy-1-methylethyl)-6-methyl-
CID 135618154
2-(1-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one
CID 136199987
2-(3-Hydroxypropyl)-6-methylpyrimidin-4(3H)-one
CID 155896752
4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate
CID 178102902
3-(5-Hydroxypentyl)-2,6-dimethylpyrimidin-4-one
CID 63769897

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one (CID 178102969) is 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(CCCCO)n1.
What is the InChIKey of 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LUWNDSGWFOIVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-6-9(13)11-8(10-7)4-2-3-5-12/h6,12H,2-5H2,1H3,(H,10,11,13).
What are the key properties of 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one?
2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 182.22 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 178102969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).