2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C50H47ClF6N12O4 — CID 158948155

About 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 158948155) has the molecular formula C50H47ClF6N12O4 and a molecular weight of 1029.45 g/mol. Its IUPAC name is 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

• Compound Name: 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• PubChem CID: 158948155
• Molecular Formula: C50H47ClF6N12O4
• Molecular Weight: 1029.45 g/mol
• Exact Mass: 1028.34
• IUPAC Name: 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• SMILES: CN1c2nc(Cl)ncc2OCC1c1ccccc1C(F)(F)F.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2ccccc2C(F)(F)F)CO3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H23F3N6O2.C14H11ClF3N3O.C11H13N3O/c1-15-12-34(14-30-15)19-9-8-16(10-21(19)35-3)31-24-29-11-22-23(32-24)33(2)20(13-36-22)17-6-4-5-7-18(17)25(26,27)28;1-21-10(7-22-11-6-19-13(15)20-12(11)21)8-4-2-3-5-9(8)14(16,17)18;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-12,14,20H,13H2,1-3H3,(H,29,31,32);2-6,10H,7H2,1H3;3-7H,12H2,1-2H3
• InChIKey: JLBXEHXRFDMEOG-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 168.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.45
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The IUPAC name of 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 158948155) is 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

What is the SMILES notation for 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The canonical SMILES for 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is CN1c2nc(Cl)ncc2OCC1c1ccccc1C(F)(F)F.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2ccccc2C(F)(F)F)CO3)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The InChIKey is JLBXEHXRFDMEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2.C14H11ClF3N3O.C11H13N3O/c1-15-12-34(14-30-15)19-9-8-16(10-21(19)35-3)31-24-29-11-22-23(32-24)33(2)20(13-36-22)17-6-4-5-7-18(17)25(26,27)28;1-21-10(7-22-11-6-19-13(15)20-12(11)21)8-4-2-3-5-9(8)14(16,17)18;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-12,14,20H,13H2,1-3H3,(H,29,31,32);2-6,10H,7H2,1H3;3-7H,12H2,1-2H3.

What are the key properties of 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 1029.45 g/mol, XLogP of 10.80, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 158948155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).