1-(2-aminoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase ID: 144377
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: Cc1cc(n(c(=O)n1)CCN)C.Cl
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCN.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-5-7(2)11(4-3-9)8(12)10-6;/h5H,3-4,9H2,1-2H3;1H
• InChIKey: DXFLJFRYSRJUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 1-(2-aminoethyl)-4,6-dimethylpyrimidin-2-one hydrochloride
• Synonyms: 1-(2-Aminoethyl)-4,6-dimethylpyrimidin-2(1H)-one hydrochloride

Database IDs

• MDL Number: MFCD18428100
• PubChem SID: 162238592
• PubChem CID: 53398957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6650603
• LogD (pH = 7.4): -2.3483832
• Log P: -0.7615664
• Molar Refractivity: 48.2209 cm^3
• Polarizability: 17.96136 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H14ClN3O

DETAILS

Sigma Aldrich - CBR01027

Analysis Note
may contain up to 2.5 eq HCl and/or 0.5 eq urea
Other Notes
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Legal Information
Product of ChemBridge Corp.