2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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

C44H49ClF4N12O4 — CID 159869169

About 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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 159869169) has the molecular formula C44H49ClF4N12O4 and a molecular weight of 921.40 g/mol. Its IUPAC name is 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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: 159869169
• Molecular Formula: C44H49ClF4N12O4
• Molecular Weight: 921.40 g/mol
• Exact Mass: 920.36
• IUPAC Name: 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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)ncc2OCC1C1CC(F)(F)C1.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(C2CC(F)(F)C2)CO3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C22H24F2N6O2.C11H12ClF2N3O.C11H13N3O/c1-13-10-30(12-26-13)16-5-4-15(6-18(16)31-3)27-21-25-9-19-20(28-21)29(2)17(11-32-19)14-7-22(23,24)8-14;1-17-7(6-2-11(13,14)3-6)5-18-8-4-15-10(12)16-9(8)17;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-6,9-10,12,14,17H,7-8,11H2,1-3H3,(H,25,27,28);4,6-7H,2-3,5H2,1H3;3-7H,12H2,1-2H3
• InChIKey: NSCRMPFWIREPNY-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 168.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.40
LogP ≤ 5	8.11
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-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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 159869169) is 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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)ncc2OCC1C1CC(F)(F)C1.COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(C2CC(F)(F)C2)CO3)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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 NSCRMPFWIREPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2.C11H12ClF2N3O.C11H13N3O/c1-13-10-30(12-26-13)16-5-4-15(6-18(16)31-3)27-21-25-9-19-20(28-21)29(2)17(11-32-19)14-7-22(23,24)8-14;1-17-7(6-2-11(13,14)3-6)5-18-8-4-15-10(12)16-9(8)17;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h4-6,9-10,12,14,17H,7-8,11H2,1-3H3,(H,25,27,28);4,6-7H,2-3,5H2,1H3;3-7H,12H2,1-2H3.

What are the key properties of 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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 921.40 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(3,3-difluorocyclobutyl)-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 159869169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).