3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one

C7H13N2O2+ — CID 163509953

IUPAC3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one
SMILESCC[N+]1(C)C=CC(=O)NC1O
InChIInChI=1S/C7H12N2O2/c1-3-9(2)5-4-6(10)8-7(9)11/h4-5,7,11H,3H2,1-2H3/p+1
InChIKeyHCCOOZHMBLNPGI-UHFFFAOYSA-O
MW157.19 g/mol
LogP-0.63
Rot. Bonds1

About 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one

3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one (PubChem CID 163509953) has the molecular formula C7H13N2O2+ and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one.

Molecular Properties

Compound Name3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one
PubChem CID163509953
Molecular FormulaC7H13N2O2+
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one
SMILESCC[N+]1(C)C=CC(=O)NC1O
InChIInChI=1S/C7H12N2O2/c1-3-9(2)5-4-6(10)8-7(9)11/h4-5,7,11H,3H2,1-2H3/p+1
InChIKeyHCCOOZHMBLNPGI-UHFFFAOYSA-O
XLogP-0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
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-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one?
The IUPAC name of 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one (CID 163509953) is 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one.
What is the SMILES notation for 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one?
The canonical SMILES for 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one is CC[N+]1(C)C=CC(=O)NC1O.
What is the InChIKey of 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one?
The InChIKey is HCCOOZHMBLNPGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O2/c1-3-9(2)5-4-6(10)8-7(9)11/h4-5,7,11H,3H2,1-2H3/p+1.
What are the key properties of 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one?
3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one has a molecular weight of 157.19 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hydroxy-3-methyl-1,2-dihydropyrimidin-3-ium-6-one is sourced from PubChem (CID 163509953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).