CAS 157335-93-8|4,6-Dimethylpyrimidine-5-carboxylic acid|4,6-dimethylpyrimidine-5-carboxylic acid|5-Carboxy-4,6-dimethylpyrimidine|5-Carboxy-4,6-dimethyl-1,3-diazine|4,6-dimethylpyrimidine-5-carboxy...

General Information

Structure

Molecular Formula

C₇H₈N₂O₂

Molecular Mass

152.15062

Exact Mass

152.05857751

Charge

InChI

InChI=1S/C7H8N2O2/c1-4-6(7(10)11)5(2)9-3-8-4/h3H,1-2H3,(H,10,11)

InChIKey

SBJRXHBKPCHGQY-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1c(C)ncnc1C

Isomeric Smiles

c1nc(c(c(n1)C)C(=O)O)C

Calculated Properties

JChem

Acid pKa

3.5314317

H Acceptors

H Donor

LogD (pH = 5.5)

-2.0748978

LogD (pH = 7.4)

-3.4209442

Log P

-0.25547737

Molar Refractivity

39.1615

Polarizability

14.462317

Polar Surface Area

63.08

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4,6-Dimethylpyrimidine-5-carboxylic acid5-Carboxy-4,6-dimethylpyrimidine5-Carboxy-4,6-dimethyl-1,3-diazine

IUPAC Traditional name

4,6-dimethylpyrimidine-5-carboxylic acid

IUPAC name

4,6-dimethylpyrimidine-5-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

Properties

• Safety Information

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:66853