6-amino-1,3-dipropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 139888
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: CCCn1c(cc(=O)n(c1=O)CCC)N
• Canonical SMILES: CCCn1c(N)cc(=O)n(c1=O)CCC
• InChI: InChI=1S/C10H17N3O2/c1-3-5-12-8(11)7-9(14)13(6-4-2)10(12)15/h7H,3-6,11H2,1-2H3
• InChIKey: WWYIZMBRAYKRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dipropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dipropylpyrimidine-2,4-dione
• Synonyms: 6-Amino-1,3-dipropyl-2,4(1H,3H)-pyrimidinedione; 6-Amino-1,3-dipropyluracil; 6-Amino-1,3-dipropyl-1H-pyrimidine-2,4-dione; 6-Amino-1,3-dipropyluracil; 6-氨基-1,3-二丙基-2,4(1H,3H)-嘧啶二酮; 1,3-二丙基-6-氨基脲嘧啶

Database IDs

• CAS Number: 41862-14-0
• MDL Number: MFCD01075028
• PubChem SID: 24884736; 162234135
• PubChem CID: 855055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8477871
• LogD (pH = 7.4): 0.8495006
• Log P: 0.8495225
• Molar Refractivity: 67.2439 cm^3
• Polarizability: 21.765223 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 134-139 °C; 51-55°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H17N3O2

DETAILS

Sigma Aldrich - 665444

Packaging
5 g in glass bottle

Toronto Research Chemicals - A608070

An intermediate used for the sythesis of xanthine derivatives.