2-amino-6-(propan-2-yl)-3,4-dihydropyrimidin-4-ol

• ChemBase ID: 22265
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: C1(=NC(=CC(N1)O)C(C)C)N
• Canonical SMILES: CC(C1=CC(O)NC(=N1)N)C
• InChI: InChI=1S/C7H13N3O/c1-4(2)5-3-6(11)10-7(8)9-5/h3-4,6,11H,1-2H3,(H3,8,9,10)
• InChIKey: UIWYGZACZCBFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(propan-2-yl)-3,4-dihydropyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-isopropyl-3,4-dihydropyrimidin-4-ol
• Synonyms: 2-Amino-6-isopropyl-4-(3H)-pyrimidinol

Database IDs

• MDL Number: MFCD09800638
• PubChem SID: 160985572
• PubChem CID: 45075632

CALCULATED PROPERTIES

• Acid pKa: 13.358833
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4249291
• LogD (pH = 7.4): -2.3299334
• Log P: -0.010827587
• Molar Refractivity: 43.8389 cm^3
• Polarizability: 16.28705 Å^3
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-248°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%