2-amino-1,4,5,6-tetrahydropyrimidin-4-one hydrochloride

• ChemBase ID: 159605
• Molecular Formular: C4H8ClN3O
• Molecular Mass: 149.57882
• Monoisotopic Mass: 149.03558957
• SMILES: C1C(=O)N=C(NC1)N.Cl
• Canonical SMILES: NC1=NC(=O)CCN1.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c5-4-6-2-1-3(8)7-4;/h1-2H2,(H3,5,6,7,8);1H
• InChIKey: LEJUROSLRPXDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,4,5,6-tetrahydropyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-amino-5,6-dihydro-1H-pyrimidin-4-one hydrochloride
• Synonyms: 2-Amino-5,6-dihydro-4(3H)-pyrimidinone Hydrochloride; Tetrahydro-2-imino-4(1H)-Pyrimidinone Hydrochloride; β-Alacleatinine Hydrochloride

Database IDs

• CAS Number: 15231-28-4
• PubChem SID: 162253740
• PubChem CID: 15558655

CALCULATED PROPERTIES

• Acid pKa: 18.063957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4870402
• LogD (pH = 7.4): -1.4844165
• Log P: -1.4843829
• Molar Refractivity: 27.7247 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A460500

Used for preparation of BACE-1 inhibitors with little or no peptidic character.

REFERENCES

• Jeffrey, S.A., J. Med. Chem., 50, 5912 (2007)