1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone

C13H13N2O3+ — CID 42632424

IUPAC1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone
SMILESCc1cc[n+](CC(=O)c2ccc(O)c(O)c2)cn1
InChIInChI=1S/C13H12N2O3/c1-9-4-5-15(8-14-9)7-13(18)10-2-3-11(16)12(17)6-10/h2-6,8H,7H2,1H3,(H-,16,17,18)/p+1
InChIKeyXZTKVEMWHVVXFY-UHFFFAOYSA-O
MW245.26 g/mol
LogP0.97
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone

1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone (PubChem CID 42632424) has the molecular formula C13H13N2O3+ and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone
PubChem CID42632424
Molecular FormulaC13H13N2O3+
Molecular Weight245.26 g/mol
Exact Mass245.09
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone
SMILESCc1cc[n+](CC(=O)c2ccc(O)c(O)c2)cn1
InChIInChI=1S/C13H12N2O3/c1-9-4-5-15(8-14-9)7-13(18)10-2-3-11(16)12(17)6-10/h2-6,8H,7H2,1H3,(H-,16,17,18)/p+1
InChIKeyXZTKVEMWHVVXFY-UHFFFAOYSA-O
XLogP0.97
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone (CID 42632424) is 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone is Cc1cc[n+](CC(=O)c2ccc(O)c(O)c2)cn1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone?
The InChIKey is XZTKVEMWHVVXFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N2O3/c1-9-4-5-15(8-14-9)7-13(18)10-2-3-11(16)12(17)6-10/h2-6,8H,7H2,1H3,(H-,16,17,18)/p+1.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone has a molecular weight of 245.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 42632424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).