5-(2-aminoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 37165
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCN
• Canonical SMILES: NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H9N3O2/c7-2-1-4-3-8-6(11)9-5(4)10/h3H,1-2,7H2,(H2,8,9,10,11)
• InChIKey: WLHSZRSADZXZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-aminoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-Aminoethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 221170-25-8
• MDL Number: MFCD08449536
• PubChem SID: 161000472
• PubChem CID: 15408027

CALCULATED PROPERTIES

• Acid pKa: 8.890279
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.5613346
• LogD (pH = 7.4): -3.7720625
• Log P: -2.6133165
• Molar Refractivity: 38.5136 cm^3
• Polarizability: 14.824853 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%