5,6-diamino-1,3-dipropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

• ChemBase ID: 288063
• Molecular Formular: C10H19ClN4O2
• Molecular Mass: 262.73646
• Monoisotopic Mass: 262.11965355
• SMILES: O=c1n(CCC)c(=O)c(N)c(N)n1CCC.Cl
• Canonical SMILES: CCCn1c(N)c(N)c(=O)n(c1=O)CCC.Cl
• InChI: InChI=1S/C10H18N4O2.ClH/c1-3-5-13-8(12)7(11)9(15)14(6-4-2)10(13)16;/h3-6,11-12H2,1-2H3;1H
• InChIKey: DWPGKJBUHDOVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1,3-dipropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 5,6-diamino-1,3-dipropylpyrimidine-2,4-dione hydrochloride
• Synonyms: 5,6-Diamino-1,3-dipropylpyrimidine-2,4(1H,3H)-dione hydrochloride

Database IDs

• CAS Number: 324002-49-5
• PubChem SID: 180673594
• PubChem CID: 18767618

CALCULATED PROPERTIES

• Acid pKa: 19.817093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.034482773
• LogD (pH = 7.4): -0.034482773
• Log P: -0.034482773
• Molar Refractivity: 70.8688 cm^3
• Polarizability: 22.920446 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%