ChemFOnt: Showing chemical card for 2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid (CFc000140514)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:35 UTC

Chemfont ID

CFc000140514

Molecule Identification

Common Name

2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid

Definition

51622-67-4 belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. Based on a literature review very few articles have been published on 51622-67-4.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₆N₂O₄

Average Molecular Weight

170.124

Monoisotopic Molecular Weight

170.032756681

IUPAC Name

2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid

Traditional Name

2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C(O)=O)C(O)=NC(O)=N1

InChI Identifier

InChI=1S/C6H6N2O4/c1-2-3(5(10)11)4(9)8-6(12)7-2/h1H3,(H,10,11)(H2,7,8,9,12)

InChI Key

SYBMMHDLFFXREU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidinecarboxylic acids

Alternative Parents

Substituents

Hydropyrimidine carboxylic acid derivative
Pyrimidine-5-carboxylic acid
Pyrimidone
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Urea
Lactam
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	0.76	ALOGPS
logP	1.15	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.79 m³·mol⁻¹	ChemAxon
Polarizability	14.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0160106

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

289738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

327176

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid (CFc000140514)

MOL for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

3D MOL for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

3D SDF for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

3D-SDF for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

PDB for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

3D PDB for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

SMILES for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

INCHI for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

Structure for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)

3D Structure for CFc000140514 (2,4-dihydroxy-6-methylpyrimidine-5-carboxylic acid)