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

C48H45Cl3F2N12O4 — CID 159404482

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

2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline (PubChem CID 159404482) has the molecular formula C48H45Cl3F2N12O4 and a molecular weight of 998.32 g/mol. Its IUPAC name is 2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline.

Molecular Properties

• Compound Name: 2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline
• PubChem CID: 159404482
• Molecular Formula: C48H45Cl3F2N12O4
• Molecular Weight: 998.32 g/mol
• Exact Mass: 996.27
• IUPAC Name: 2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline
• SMILES: CN1c2nc(Cl)ncc2OCC1c1ccc(F)cc1Cl.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2ccc(F)cc2Cl)CO3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H22ClFN6O2.C13H10Cl2FN3O.C11H13N3O/c1-14-11-32(13-28-14)19-7-5-16(9-21(19)33-3)29-24-27-10-22-23(30-24)31(2)20(12-34-22)17-6-4-15(26)8-18(17)25;1-19-10(8-3-2-7(16)4-9(8)14)6-20-11-5-17-13(15)18-12(11)19;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-11,13,20H,12H2,1-3H3,(H,27,29,30);2-5,10H,6H2,1H3;3-7H,12H2,1-2H3
• InChIKey: LNTUZZHLILFJKO-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 168.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.32
LogP ≤ 5	10.35
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-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline?

The IUPAC name of 2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline (CID 159404482) is 2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline.

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

The canonical SMILES for 2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline is CN1c2nc(Cl)ncc2OCC1c1ccc(F)cc1Cl.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(c2ccc(F)cc2Cl)CO3)ccc1-n1cnc(C)c1.

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

The InChIKey is LNTUZZHLILFJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2.C13H10Cl2FN3O.C11H13N3O/c1-14-11-32(13-28-14)19-7-5-16(9-21(19)33-3)29-24-27-10-22-23(30-24)31(2)20(12-34-22)17-6-4-15(26)8-18(17)25;1-19-10(8-3-2-7(16)4-9(8)14)6-20-11-5-17-13(15)18-12(11)19;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-11,13,20H,12H2,1-3H3,(H,27,29,30);2-5,10H,6H2,1H3;3-7H,12H2,1-2H3.

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

2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline has a molecular weight of 998.32 g/mol, XLogP of 10.35, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(2-chloro-4-fluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(2-chloro-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;3-methoxy-4-(4-methylimidazol-1-yl)aniline is sourced from PubChem (CID 159404482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).