N-(2-aminoethyl)pyrimidin-2-amine

• ChemBase ID: 24589
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: c1(ncccn1)NCCN
• Canonical SMILES: NCCNc1ncccn1
• InChI: InChI=1S/C6H10N4/c7-2-5-10-6-8-3-1-4-9-6/h1,3-4H,2,5,7H2,(H,8,9,10)
• InChIKey: NFNFMKNYGQSZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)pyrimidin-2-amine
• Synonyms: N1-(pyrimidin-2-yl)ethane-1,2-diamine; N-(2-Aminoethyl)-N-pyrimidin-2-ylamine

Database IDs

• MDL Number: MFCD09041102
• PubChem SID: 160987896
• PubChem CID: 15142699

CALCULATED PROPERTIES

• Acid pKa: 15.29572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5942345
• LogD (pH = 7.4): -2.7502785
• Log P: -0.59568423
• Molar Refractivity: 40.8119 cm^3
• Polarizability: 14.888178 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false