6-[(3-chloropropyl)amino]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 164613
• Molecular Formular: C9H14ClN3O2
• Molecular Mass: 231.67936
• Monoisotopic Mass: 231.07745438
• SMILES: ClCCCNc1cc(=O)n(c(=O)n1C)C
• Canonical SMILES: ClCCCNc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3
• InChIKey: RPYBDDBZRQGARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-chloropropyl)amino]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(3-chloropropyl)amino]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-[(3-Chloropropyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 6-[(3-Chloropropyl)amino]-1,3-dimethyluracil; 6-(3-Chloropropylamino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 6-((3-Chloropropyl)aMino)-1,3-diMethylpyriMidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 34654-81-4
• PubChem SID: 162258748
• PubChem CID: 3015699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24789177
• LogD (pH = 7.4): 0.24789177
• Log P: 0.24789177
• Molar Refractivity: 67.682 cm^3
• Polarizability: 21.825262 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C379800

6-(3-Chloropropylamino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione is an impurity of Urapidil (U815400).

REFERENCES

• Kubota, K., et al.: Bioorg. Med. Chem. Lett., 19, 2766 (2009)