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

C41H47ClF6N12O4 — CID 158741153

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

2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 158741153) has the molecular formula C41H47ClF6N12O4 and a molecular weight of 921.35 g/mol. Its IUPAC name is 2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

• Compound Name: 2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• PubChem CID: 158741153
• Molecular Formula: C41H47ClF6N12O4
• Molecular Weight: 921.35 g/mol
• Exact Mass: 920.34
• IUPAC Name: 2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• SMILES: C.CN1c2nc(Cl)ncc2OCC1CC(F)(F)F.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(CC(F)(F)F)CO3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C20H21F3N6O2.C11H13N3O.C9H9ClF3N3O.CH4/c1-12-9-29(11-25-12)15-5-4-13(6-16(15)30-3)26-19-24-8-17-18(27-19)28(2)14(10-31-17)7-20(21,22)23;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2;1-16-5(2-9(11,12)13)4-17-6-3-14-8(10)15-7(6)16;/h4-6,8-9,11,14H,7,10H2,1-3H3,(H,24,26,27);3-7H,12H2,1-2H3;3,5H,2,4H2,1H3;1H4
• InChIKey: IMHSHLZMGQZXEL-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 168.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.35
LogP ≤ 5	8.56
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-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The IUPAC name of 2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 158741153) is 2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

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

The canonical SMILES for 2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is C.CN1c2nc(Cl)ncc2OCC1CC(F)(F)F.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(CC(F)(F)F)CO3)ccc1-n1cnc(C)c1.

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

The InChIKey is IMHSHLZMGQZXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C11H13N3O.C9H9ClF3N3O.CH4/c1-12-9-29(11-25-12)15-5-4-13(6-16(15)30-3)26-19-24-8-17-18(27-19)28(2)14(10-31-17)7-20(21,22)23;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2;1-16-5(2-9(11,12)13)4-17-6-3-14-8(10)15-7(6)16;/h4-6,8-9,11,14H,7,10H2,1-3H3,(H,24,26,27);3-7H,12H2,1-2H3;3,5H,2,4H2,1H3;1H4.

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

2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 921.35 g/mol, XLogP of 8.56, 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-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 158741153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).