ethyl N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbamate

• ChemBase ID: 138601
• Molecular Formular: C9H14N4O4
• Molecular Mass: 242.23186
• Monoisotopic Mass: 242.10150495
• SMILES: CCOC(=O)Nc1c(n(c(=O)n(c1=O)C)C)N
• Canonical SMILES: CCOC(=O)Nc1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C9H14N4O4/c1-4-17-8(15)11-5-6(10)12(2)9(16)13(3)7(5)14/h4,10H2,1-3H3,(H,11,15)
• InChIKey: HGUYJIVJBOSARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbamate
• IUPAC Traditional name: ethyl N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbamate
• Synonyms: Ethyl (6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)carbamate; (6-氨基-1,2,3,4-四氢-1,3-二甲基-2,4-二氧代-5-嘧啶基)氨基甲酸乙酯

Database IDs

• CAS Number: 49810-21-1
• MDL Number: MFCD00192132
• PubChem SID: 24866535; 162232854
• PubChem CID: 234955

CALCULATED PROPERTIES

• Acid pKa: 11.127204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99832773
• LogD (pH = 7.4): -0.9982715
• Log P: -0.9981978
• Molar Refractivity: 68.1396 cm^3
• Polarizability: 21.995028 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H14N4O4