2,4-diaminopyrimidin-5-ol hydrochloride

• ChemBase ID: 154008
• Molecular Formular: C4H7ClN4O
• Molecular Mass: 162.57758
• Monoisotopic Mass: 162.03083854
• SMILES: c1c(c(nc(n1)N)N)O.Cl
• Canonical SMILES: Nc1ncc(c(n1)N)O.Cl
• InChI: InChI=1S/C4H6N4O.ClH/c5-3-2(9)1-7-4(6)8-3;/h1,9H,(H4,5,6,7,8);1H
• InChIKey: KEFSYBXFZWLDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diaminopyrimidin-5-ol hydrochloride
• IUPAC Traditional name: 2,4-diaminopyrimidin-5-ol hydrochloride
• Synonyms: 2,4-Diamino-5-oxo-pyrimidine hydrochloride; CDKi hydrochloride

Database IDs

• CAS Number: 70035-83-5(freebase)
• MDL Number: MFCD08277042
• PubChem SID: 162248147; 24724437
• PubChem CID: 16078957

CALCULATED PROPERTIES

• Acid pKa: 10.426156
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9712641
• LogD (pH = 7.4): -0.9113776
• Log P: -0.6384382
• Molar Refractivity: 34.3635 cm^3
• Polarizability: 11.509772 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble21 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C4H6N4O · xHCl

DETAILS

Sigma Aldrich - C3242

Biochem/physiol Actions
CDKi hydrochloride is a potent and selective ATP competitiive inhibitor of cycB-CDK1, cycE-CDK2, and cycD1-CDK4. Demonstrates significant inhibitory activity against a variety of tumor type both in vitro and in vivo.