6-chloro-N,N-dimethyl-5-[(methylamino)methyl]pyrimidin-4-amine

• ChemBase ID: 285194
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: c1(c(c(ncn1)Cl)CNC)N(C)C
• Canonical SMILES: CNCc1c(Cl)ncnc1N(C)C
• InChI: InChI=1S/C8H13ClN4/c1-10-4-6-7(9)11-5-12-8(6)13(2)3/h5,10H,4H2,1-3H3
• InChIKey: RSDXNEBRDGBYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N,N-dimethyl-5-[(methylamino)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N,N-dimethyl-5-[(methylamino)methyl]pyrimidin-4-amine
• Synonyms: 6-chloro-N,N-dimethyl-5-[(methylamino)methyl]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD21602502
• PubChem SID: 180670725
• PubChem CID: 73994668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.270256
• LogD (pH = 7.4): 0.4609236
• Log P: 1.1348076
• Molar Refractivity: 56.5785 cm^3
• Polarizability: 20.520775 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 0.708

Product Information

• Purity: 95%