3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one

C6H9N2O2+ — CID 123202844

IUPAC3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one
SMILESCc1cc(C)[n+](O)c(=O)[nH]1
InChIInChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3/p+1
InChIKeyAHYJQSURSGRPSR-UHFFFAOYSA-O
MW141.15 g/mol
LogP-0.48
Rot. Bonds

About 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one

3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one (PubChem CID 123202844) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one
PubChem CID123202844
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one
SMILESCc1cc(C)[n+](O)c(=O)[nH]1
InChIInChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3/p+1
InChIKeyAHYJQSURSGRPSR-UHFFFAOYSA-O
XLogP-0.48
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one (CID 123202844) is 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one is Cc1cc(C)[n+](O)c(=O)[nH]1.
What is the InChIKey of 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one?
The InChIKey is AHYJQSURSGRPSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3/p+1.
What are the key properties of 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one?
3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one has a molecular weight of 141.15 g/mol, XLogP of -0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 123202844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).