1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one

C10H16N2O2 — CID 43509827

IUPAC1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCCO)c(=O)n1
InChIInChI=1S/C10H16N2O2/c1-8-7-9(2)12(10(14)11-8)5-3-4-6-13/h7,13H,3-6H2,1-2H3
InChIKeyCYMUGQAFJPGEGP-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.63
Rot. Bonds4

About 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one

1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 43509827) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one
PubChem CID43509827
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCCO)c(=O)n1
InChIInChI=1S/C10H16N2O2/c1-8-7-9(2)12(10(14)11-8)5-3-4-6-13/h7,13H,3-6H2,1-2H3
InChIKeyCYMUGQAFJPGEGP-UHFFFAOYSA-N
XLogP0.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.63
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

1-(2-Hydroxyethyl)-4,6-dimethyl-2(1H)-pyrimidinone
CID 121931
1-(2-hydroxyethyl)-4,6-dimethylpyrimidin-2(1H)-one hydrochloride
CID 6603213
3-(2-Hydroxyethyl)-1,4,6-trimethyl-2-oxo-2,3-dihydropyrimidinium iodide
CID 15787712
1-(3-Hydroxypropyl)-4,6-dimethyl-2-oxopyrimidine
CID 43509825
1-(5-Hydroxypentyl)-4,6-dimethyl-2-oxopyrimidine
CID 62228806
4,6-Diethyl-1-(2-hydroxyethyl)-2-oxopyrimidine
CID 175647249
4,6-Diethyl-1-(3-hydroxypropyl)-2-oxopyrimidine
CID 175647256
1-(2-Hydroxyethyl)-4,6-dimethylpyrimidin-2-one chloride
CID 53346709
1,3-Bis(2-hydroxyethyl)-4,6-dimethylpyrimidin-1-ium-2-one chloride
CID 12097246
1,3-Bis(2-hydroxyethyl)-4,6-dimethylpyrimidin-1-ium-2-one
CID 12097247
1-(2-Hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one
CID 15787713
1-(3-Hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one
CID 59025358

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one (CID 43509827) is 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCCCO)c(=O)n1.
What is the InChIKey of 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is CYMUGQAFJPGEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8-7-9(2)12(10(14)11-8)5-3-4-6-13/h7,13H,3-6H2,1-2H3.
What are the key properties of 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one?
1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 43509827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).