1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one

C10H17N2O2+ — CID 59025358

IUPAC1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one
SMILESCc1cc(C)[n+](C)c(=O)n1CCCO
InChIInChI=1S/C10H17N2O2/c1-8-7-9(2)12(5-4-6-13)10(14)11(8)3/h7,13H,4-6H2,1-3H3/q+1
InChIKeyQTBXHRKBXHNVEY-UHFFFAOYSA-N
MW197.26 g/mol
LogP-0.33
Rot. Bonds3

About 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one

1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one (PubChem CID 59025358) has the molecular formula C10H17N2O2+ and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one
PubChem CID59025358
Molecular FormulaC10H17N2O2+
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Name1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one
SMILESCc1cc(C)[n+](C)c(=O)n1CCCO
InChIInChI=1S/C10H17N2O2/c1-8-7-9(2)12(5-4-6-13)10(14)11(8)3/h7,13H,4-6H2,1-3H3/q+1
InChIKeyQTBXHRKBXHNVEY-UHFFFAOYSA-N
XLogP-0.33
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one?
The IUPAC name of 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one (CID 59025358) is 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one.
What is the SMILES notation for 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one?
The canonical SMILES for 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one is Cc1cc(C)[n+](C)c(=O)n1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one?
The InChIKey is QTBXHRKBXHNVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O2/c1-8-7-9(2)12(5-4-6-13)10(14)11(8)3/h7,13H,4-6H2,1-3H3/q+1.
What are the key properties of 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one?
1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one has a molecular weight of 197.26 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3,4,6-trimethylpyrimidin-3-ium-2-one is sourced from PubChem (CID 59025358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).