8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C24H20F4N6O3 — CID 118050548

About 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118050548) has the molecular formula C24H20F4N6O3 and a molecular weight of 516.46 g/mol. Its IUPAC name is 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

• Compound Name: 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• PubChem CID: 118050548
• Molecular Formula: C24H20F4N6O3
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.15
• IUPAC Name: 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• SMILES: COc1cc(Nc2ncc3c(n2)N(c2ccc(F)cc2OC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H20F4N6O3/c1-14-12-33(13-30-14)17-6-4-16(10-19(17)35-2)31-23-29-11-21-22(32-23)34(7-8-36-21)18-5-3-15(25)9-20(18)37-24(26,27)28/h3-6,9-13H,7-8H2,1-2H3,(H,29,31,32)
• InChIKey: ZJSUEUCBTKMHSE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 86.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The IUPAC name of 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118050548) is 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

What is the SMILES notation for 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The canonical SMILES for 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(c2ccc(F)cc2OC(F)(F)F)CCO3)ccc1-n1cnc(C)c1.

What is the InChIKey of 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The InChIKey is ZJSUEUCBTKMHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O3/c1-14-12-33(13-30-14)17-6-4-16(10-19(17)35-2)31-23-29-11-21-22(32-23)34(7-8-36-21)18-5-3-15(25)9-20(18)37-24(26,27)28/h3-6,9-13H,7-8H2,1-2H3,(H,29,31,32).

What are the key properties of 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 516.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118050548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).