2,6-diamino-4-chloro-1,6-dihydropyrimidin-1-ol

• ChemBase ID: 159926
• Molecular Formular: C4H7ClN4O
• Molecular Mass: 162.57758
• Monoisotopic Mass: 162.03083854
• SMILES: C1(N(C(=NC(=C1)Cl)N)O)N
• Canonical SMILES: ClC1=CC(N)N(C(=N1)N)O
• InChI: InChI=1S/C4H7ClN4O/c5-2-1-3(6)9(10)4(7)8-2/h1,3,10H,6H2,(H2,7,8)
• InChIKey: DLQCILYGGHOZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-chloro-1,6-dihydropyrimidin-1-ol
• IUPAC Traditional name: 2,6-diamino-4-chloro-6H-pyrimidin-1-ol
• Synonyms: 6-Chloro-3,4-dihydro-3-hydroxy-2,4-pyrimidinediamine; 6-Amino-4-chloro-1,2-dihydro-1-hydroxy-2-iminopyrimidine

Database IDs

• CAS Number: 887352-37-6
• PubChem SID: 162254061
• PubChem CID: 45038110

CALCULATED PROPERTIES

• Acid pKa: 14.203608
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6813293
• LogD (pH = 7.4): -0.97149956
• Log P: -0.3804145
• Molar Refractivity: 47.2965 cm^3
• Polarizability: 14.263071 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: White Solid