2-(diethylamino)-6-methylpyrimidine-4-carboxylic acid hydrochloride

• ChemBase ID: 30856
• Molecular Formular: C10H16ClN3O2
• Molecular Mass: 245.70594
• Monoisotopic Mass: 245.09310445
• SMILES: c1(nc(C(=O)O)cc(n1)C)N(CC)CC.Cl
• Canonical SMILES: CCN(c1nc(C)cc(n1)C(=O)O)CC.Cl
• InChI: InChI=1S/C10H15N3O2.ClH/c1-4-13(5-2)10-11-7(3)6-8(12-10)9(14)15;/h6H,4-5H2,1-3H3,(H,14,15);1H
• InChIKey: WCTDBULGAOSISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-6-methylpyrimidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(diethylamino)-6-methylpyrimidine-4-carboxylic acid hydrochloride
• Synonyms: 2-Diethylamino-6-methyl-pyrimidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11506516
• PubChem SID: 160994163
• PubChem CID: 46736455

CALCULATED PROPERTIES

• Acid pKa: 4.735316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41857514
• LogD (pH = 7.4): -1.2671971
• Log P: 1.7249846
• Molar Refractivity: 58.0698 cm^3
• Polarizability: 21.18341 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false