5-iodo-2-methyl-6-(methylamino)pyrimidin-4-ol

• ChemBase ID: 42972
• Molecular Formular: C6H8IN3O
• Molecular Mass: 265.05169
• Monoisotopic Mass: 264.97120989
• SMILES: c1(c(nc(nc1O)C)NC)I
• Canonical SMILES: CNc1nc(C)nc(c1I)O
• InChI: InChI=1S/C6H8IN3O/c1-3-9-5(8-2)4(7)6(11)10-3/h1-2H3,(H2,8,9,10,11)
• InChIKey: ZNZVGGHTNYVXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methyl-6-(methylamino)pyrimidin-4-ol
• IUPAC Traditional name: 5-iodo-2-methyl-6-(methylamino)pyrimidin-4-ol
• Synonyms: 5-Iodo-2-methyl-6-(methylamino)pyrimidin-4-ol; N,2-Dimethyl-6-hydroxy-5-iodopyrimidin-4-amine; 4-Hydroxy-5-iodo-2-methyl-6-(methylamino)pyrimidine; 5-Iodo-2-methyl-6-(methylamino)-4-pyrimidinol

Database IDs

• MDL Number: MFCD12025850
• PubChem SID: 162047735
• PubChem CID: 40148045

CALCULATED PROPERTIES

• Acid pKa: 11.344211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9705095
• LogD (pH = 7.4): 1.9705809
• Log P: 1.9706305
• Molar Refractivity: 53.5109 cm^3
• Polarizability: 19.312677 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%