6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one

C6H9N2O2+ — CID 123473571

IUPAC6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one
SMILESCCc1cc[n+](O)c(=O)[nH]1
InChIInChI=1S/C6H8N2O2/c1-2-5-3-4-8(10)6(9)7-5/h3-4,10H,2H2,1H3/p+1
InChIKeyHNFWXEBYKMMDJI-UHFFFAOYSA-O
MW141.15 g/mol
LogP-0.54
Rot. Bonds1

About 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one

6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one (PubChem CID 123473571) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one
PubChem CID123473571
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one
SMILESCCc1cc[n+](O)c(=O)[nH]1
InChIInChI=1S/C6H8N2O2/c1-2-5-3-4-8(10)6(9)7-5/h3-4,10H,2H2,1H3/p+1
InChIKeyHNFWXEBYKMMDJI-UHFFFAOYSA-O
XLogP-0.54
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-0.54
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 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one (CID 123473571) is 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one is CCc1cc[n+](O)c(=O)[nH]1.
What is the InChIKey of 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one?
The InChIKey is HNFWXEBYKMMDJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2O2/c1-2-5-3-4-8(10)6(9)7-5/h3-4,10H,2H2,1H3/p+1.
What are the key properties of 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one?
6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one has a molecular weight of 141.15 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-hydroxy-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 123473571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).