6-(piperidin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 166666
• Molecular Formular: C9H15N5
• Molecular Mass: 193.2489
• Monoisotopic Mass: 193.13274551
• SMILES: c1(nc(nc(c1)N)N)N1CCCCC1
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCCC1
• InChI: InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)
• InChIKey: IPFIEHIRBSTAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(piperidin-1-yl)pyrimidine-2,4-diamine
• Synonyms: 6-(1-Piperidinyl)-2,4-pyrimidinediamine; Desoxyminoxidil; 2,4-Diamino-6-piperidinopyrimidine (Desoxyminoxidil)

Database IDs

• CAS Number: 24867-26-3
• PubChem SID: 162260799
• PubChem CID: 606255

CALCULATED PROPERTIES

• Acid pKa: 17.082552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25550696
• LogD (pH = 7.4): 1.0365325
• Log P: 1.2179946
• Molar Refractivity: 59.2667 cm^3
• Polarizability: 20.439121 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D416640

2,4-Diamino-6-piperidinopyrimidine (Desoxyminoxidil) is an analogue of Minoxidil (M345000).

REFERENCES

• Cox, J., et al.: Adv. Drug Res., 5, 115 (1970)
• Watanabe., et al.: Microbiol. Immunol., 23, 1009 (1970)
• Nakai, H., et al.: J. Med. Chem., 31, 84 (1970)
• Shiraishi, M., et al.: J. Med. Chem., 32, 2214 (1970)