6-chloro-2-N,2-N-diethylpyrimidine-2,4-diamine

• ChemBase ID: 308076
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: c1(nc(cc(n1)Cl)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)Cl)CC
• InChI: InChI=1S/C8H13ClN4/c1-3-13(4-2)8-11-6(9)5-7(10)12-8/h5H,3-4H2,1-2H3,(H2,10,11,12)
• InChIKey: XZIIFPSPUDAGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,2-N-diethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N,2-N-diethylpyrimidine-2,4-diamine
• Synonyms: 6-chloro-N~2~,N~2~-diethyl-2,4-pyrimidinediamine

Database IDs

• CAS Number: 3289-38-1
• MDL Number: MFCD09743981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.037133
• LogD (pH = 7.4): 2.1384728
• Log P: 2.1399348
• Molar Refractivity: 57.4741 cm^3
• Polarizability: 20.148098 Å^3
• Polar Surface Area: 55.04 Å^2