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

• ChemBase ID: 53382
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CCC(C)C)c1ccccc1
• Canonical SMILES: CC(CCn1c(=O)oc(=O)c2c1nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C17H17N3O3/c1-11(2)8-9-20-15-13(16(21)23-17(20)22)10-18-14(19-15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: VARUIMFRYOJONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011954
• PubChem SID: 162058145
• PubChem CID: 49758076

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9085727
• LogD (pH = 7.4): 3.9085743
• Log P: 3.9085743
• Molar Refractivity: 95.7533 cm^3
• Polarizability: 32.924034 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%