1-N-(4,6-dimethylpyrimidin-2-yl)-1-N-ethylbenzene-1,4-diamine

• ChemBase ID: 10227
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1c(nc(nc1C)N(c1ccc(cc1)N)CC)C
• Canonical SMILES: CCN(c1nc(C)cc(n1)C)c1ccc(cc1)N
• InChI: InChI=1S/C14H18N4/c1-4-18(13-7-5-12(15)6-8-13)14-16-10(2)9-11(3)17-14/h5-9H,4,15H2,1-3H3
• InChIKey: HVCMPZYQDQNWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4,6-dimethylpyrimidin-2-yl)-1-N-ethylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-(4,6-dimethylpyrimidin-2-yl)-1-N-ethylbenzene-1,4-diamine
• Synonyms: N-(4,6-Dimethylpyrimidin-2-yl)-N-ethylbenzene-1,4-diamine; N-(4-Aminophenyl)-N-ethyl-4,6-dimethyl-2-pyrimidinamine

Database IDs

• CAS Number: 387358-43-2
• MDL Number: MFCD00202979
• PubChem SID: 160973534
• PubChem CID: 2761111

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0986536
• LogD (pH = 7.4): 2.1815863
• Log P: 2.1827457
• Molar Refractivity: 74.6832 cm^3
• Polarizability: 27.62114 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false