4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline

• ChemBase ID: 89023
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: N1=C(c2ccc(cc2)N)NCCC1
• Canonical SMILES: Nc1ccc(cc1)C1=NCCCN1
• InChI: InChI=1S/C10H13N3/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5H,1,6-7,11H2,(H,12,13)
• InChIKey: ZPDYCNXXQBVTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
• IUPAC Traditional name: 4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
• Synonyms: 4-(1,4,5,6-Tetrahydro-pyrimidin-2-yl)phenylamine

Database IDs

• MDL Number: MFCD07776873
• PubChem SID: 162075909
• PubChem CID: 20041375

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9613172
• LogD (pH = 7.4): -1.9478556
• Log P: 0.4545086
• Molar Refractivity: 54.5837 cm^3
• Polarizability: 19.956562 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true