4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one

C9H11N2O2+ — CID 123402900

IUPAC4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one
SMILESC#CCc1c(O)[n+](C)c(C)[nH]c1=O
InChIInChI=1S/C9H10N2O2/c1-4-5-7-8(12)10-6(2)11(3)9(7)13/h1H,5H2,2-3H3,(H,12,13)/p+1
InChIKeyNFUUJTUYGMWWGE-UHFFFAOYSA-O
MW179.20 g/mol
LogP-0.61
Rot. Bonds1

About 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one

4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one (PubChem CID 123402900) has the molecular formula C9H11N2O2+ and a molecular weight of 179.20 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one
PubChem CID123402900
Molecular FormulaC9H11N2O2+
Molecular Weight179.20 g/mol
Exact Mass179.08
IUPAC Name4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one
SMILESC#CCc1c(O)[n+](C)c(C)[nH]c1=O
InChIInChI=1S/C9H10N2O2/c1-4-5-7-8(12)10-6(2)11(3)9(7)13/h1H,5H2,2-3H3,(H,12,13)/p+1
InChIKeyNFUUJTUYGMWWGE-UHFFFAOYSA-O
XLogP-0.61
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one (CID 123402900) is 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one is C#CCc1c(O)[n+](C)c(C)[nH]c1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one?
The InChIKey is NFUUJTUYGMWWGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O2/c1-4-5-7-8(12)10-6(2)11(3)9(7)13/h1H,5H2,2-3H3,(H,12,13)/p+1.
What are the key properties of 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one?
4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one has a molecular weight of 179.20 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethyl-5-prop-2-ynyl-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 123402900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).