3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one

C7H11N2O2+ — CID 123179100

IUPAC3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one
SMILESCc1[nH]c(=O)[n+](O)c(C)c1C
InChIInChI=1S/C7H10N2O2/c1-4-5(2)8-7(10)9(11)6(4)3/h11H,1-3H3/p+1
InChIKeyANYNDVBIYMHHFW-UHFFFAOYSA-O
MW155.18 g/mol
LogP-0.18
Rot. Bonds

About 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one

3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one (PubChem CID 123179100) has the molecular formula C7H11N2O2+ and a molecular weight of 155.18 g/mol. Its IUPAC name is 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one
PubChem CID123179100
Molecular FormulaC7H11N2O2+
Molecular Weight155.18 g/mol
Exact Mass155.08
IUPAC Name3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one
SMILESCc1[nH]c(=O)[n+](O)c(C)c1C
InChIInChI=1S/C7H10N2O2/c1-4-5(2)8-7(10)9(11)6(4)3/h11H,1-3H3/p+1
InChIKeyANYNDVBIYMHHFW-UHFFFAOYSA-O
XLogP-0.18
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 5-0.18
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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Related Compounds

4,5,6-Trimethylpyrimidin-2-ol
CID 586611
Pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-
CID 45064201
Pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-
CID 171384272
Dimethylethylpyrimidone
CID 129712052
5-Amino-4,6-dimethylpyrimidin-2(1H)-one
CID 12826305
5-ethyl-4,6-dimethyl-1H-pyrimidin-2-one
CID 45064200
1-Hydroxy-4,5,6-trimethylpyrimidin-2-one
CID 71468477
5-Ethyl-1-hydroxy-4,6-dimethylpyrimidin-2-one
CID 71468754
1-Hydroxy-4,5,6-trimethylpyrimidin-2-one;hydrochloride
CID 90201005
5-Ethyl-1-hydroxy-4,6-dimethylpyrimidin-2-one;hydrochloride
CID 90201097
3-hydroxy-4,6-dimethyl-1H-pyrimidin-3-ium-2-one
CID 123202844
1-Hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one
CID 123264387

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one (CID 123179100) is 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one is Cc1[nH]c(=O)[n+](O)c(C)c1C.
What is the InChIKey of 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one?
The InChIKey is ANYNDVBIYMHHFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O2/c1-4-5(2)8-7(10)9(11)6(4)3/h11H,1-3H3/p+1.
What are the key properties of 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one?
3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one has a molecular weight of 155.18 g/mol, XLogP of -0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,5,6-trimethyl-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 123179100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).