6-amino-5-(dimethylamino)-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 234754
• Molecular Formular: C9H16N4O2
• Molecular Mass: 212.24894
• Monoisotopic Mass: 212.12732577
• SMILES: c1(n(c(=O)[nH]c(=O)c1N(C)C)CCC)N
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c(c1N)N(C)C
• InChI: InChI=1S/C9H16N4O2/c1-4-5-13-7(10)6(12(2)3)8(14)11-9(13)15/h4-5,10H2,1-3H3,(H,11,14,15)
• InChIKey: QJECGUOHLNMSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(dimethylamino)-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(dimethylamino)-1-propyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-5-(dimethylamino)-1-propylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD06356471
• PubChem SID: 164290664
• PubChem CID: 2497498

CALCULATED PROPERTIES

• Acid pKa: 9.7261095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34968862
• LogD (pH = 7.4): -0.32424772
• Log P: -0.32186085
• Molar Refractivity: 66.7688 cm^3
• Polarizability: 21.092361 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%