3-hydroxy-3-methyl-4H-pyrimidin-3-ium

C5H9N2O+ — CID 123193860

IUPAC3-hydroxy-3-methyl-4H-pyrimidin-3-ium
SMILESC[N+]1(O)C=NC=CC1
InChIInChI=1S/C5H9N2O/c1-7(8)4-2-3-6-5-7/h2-3,5,8H,4H2,1H3/q+1
InChIKeyQTGXINMPSWHQBK-UHFFFAOYSA-N
MW113.14 g/mol
LogP0.38
Rot. Bonds

About 3-hydroxy-3-methyl-4H-pyrimidin-3-ium

3-hydroxy-3-methyl-4H-pyrimidin-3-ium (PubChem CID 123193860) has the molecular formula C5H9N2O+ and a molecular weight of 113.14 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4H-pyrimidin-3-ium
PubChem CID123193860
Molecular FormulaC5H9N2O+
Molecular Weight113.14 g/mol
Exact Mass113.07
IUPAC Name3-hydroxy-3-methyl-4H-pyrimidin-3-ium
SMILESC[N+]1(O)C=NC=CC1
InChIInChI=1S/C5H9N2O/c1-7(8)4-2-3-6-5-7/h2-3,5,8H,4H2,1H3/q+1
InChIKeyQTGXINMPSWHQBK-UHFFFAOYSA-N
XLogP0.38
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4H-pyrimidin-3-ium?
The IUPAC name of 3-hydroxy-3-methyl-4H-pyrimidin-3-ium (CID 123193860) is 3-hydroxy-3-methyl-4H-pyrimidin-3-ium.
What is the SMILES notation for 3-hydroxy-3-methyl-4H-pyrimidin-3-ium?
The canonical SMILES for 3-hydroxy-3-methyl-4H-pyrimidin-3-ium is C[N+]1(O)C=NC=CC1.
What is the InChIKey of 3-hydroxy-3-methyl-4H-pyrimidin-3-ium?
The InChIKey is QTGXINMPSWHQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2O/c1-7(8)4-2-3-6-5-7/h2-3,5,8H,4H2,1H3/q+1.
What are the key properties of 3-hydroxy-3-methyl-4H-pyrimidin-3-ium?
3-hydroxy-3-methyl-4H-pyrimidin-3-ium has a molecular weight of 113.14 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4H-pyrimidin-3-ium is sourced from PubChem (CID 123193860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).