4-[(4-Amino-2-Methyl-5-Pyrimidinylmethyl)(Formyl)Amino]-3-(2-Hydroxyethyl)-2-Thiapent-3-Enyl Benzoate
[CAS# 18481-26-0]

Identification

• Name: 4-[(4-Amino-2-Methyl-5-Pyrimidinylmethyl)(Formyl)Amino]-3-(2-Hydroxyethyl)-2-Thiapent-3-Enyl Benzoate
• Synonyms: [2-[(4-Amino-2-Methyl-Pyrimidin-5-Yl)Methyl-Formyl-Amino]-1-(2-Hydroxyethyl)Prop-1-Enyl]Sulfanylmethyl Benzoate; Benzoic Acid [[2-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl-Formylamino]-1-(2-Hydroxyethyl)Prop-1-Enyl]Thio]Methyl Ester; Benzoic Acid [[2-[(4-Amino-2-Methyl-Pyrimidin-5-Yl)Methyl-Formyl-Amino]-1-(2-Hydroxyethyl)Prop-1-Enyl]Thio]Methyl Ester
• Molecular Formula: C₂₀H₂₄N₄O₄S
• Molecular Weight: 416.49
• CAS Registry Number: 18481-26-0
• EINECS: 242-371-3
• SMILES: C1=NC(=NC(=C1CN(C(/C)=C(\CCO)SCOC(=O)C2=CC=CC=C2)C=O)N)C
• InChI: 1S/C20H24N4O4S/c1-14(24(12-26)11-17-10-22-15(2)23-19(17)21)18(8-9-25)29-13-28-20(27)16-6-4-3-5-7-16/h3-7,10,12,25H,8-9,11,13H2,1-2H3,(H2,21,22,23)/b18-14+
• InChIKey: KZZQSQPXTWSHLI-NBVRZTHBSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 692.7±55.0°C at 760 mmHg (Cal.)
• Flash point: 372.7±31.5°C (Cal.)