1-(2-methoxyethyl)-7-phenyl-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione

• ChemBase ID: 53384
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CCOC)c1ccccc1
• Canonical SMILES: COCCn1c(=O)oc(=O)c2c1nc(nc2)c1ccccc1
• InChI: InChI=1S/C15H13N3O4/c1-21-8-7-18-13-11(14(19)22-15(18)20)9-16-12(17-13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
• InChIKey: PVENCEDSKVTUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-7-phenyl-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-7-phenylpyrimido[4,5-d][1,3]oxazine-2,4-dione
• Synonyms: 1-(2-Methoxyethyl)-7-phenyl-1H-pyrimido-[4,5-d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 76361-14-3
• MDL Number: MFCD17011956
• PubChem SID: 162058147
• PubChem CID: 20562058

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2183437
• LogD (pH = 7.4): 2.2183454
• Log P: 2.2183454
• Molar Refractivity: 88.3746 cm^3
• Polarizability: 29.96756 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%