difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine

C32H39F3N4O2 — CID 145244238

About difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine

difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine (PubChem CID 145244238) has the molecular formula C32H39F3N4O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine.

Molecular Properties

• Compound Name: difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine
• PubChem CID: 145244238
• Molecular Formula: C32H39F3N4O2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.30
• IUPAC Name: difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine
• SMILES: CCC/C(=N\c1cc(F)c(-c2cnc(N3CCOCC3)nc2)cc1C)C1C(C)C1CC.FC(F)Oc1ccccc1
• InChI: InChI=1S/C25H33FN4O.C7H6F2O/c1-5-7-22(24-17(4)19(24)6-2)29-23-13-21(26)20(12-16(23)3)18-14-27-25(28-15-18)30-8-10-31-11-9-30;8-7(9)10-6-4-2-1-3-5-6/h12-15,17,19,24H,5-11H2,1-4H3;1-5,7H/b29-22+
• InChIKey: HIYDSXGSEZENHJ-KKNNLOHISA-N
• XLogP: 7.88
• TPSA: 59.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine?

The IUPAC name of difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine (CID 145244238) is difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine.

What is the SMILES notation for difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine?

The canonical SMILES for difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine is CCC/C(=N\c1cc(F)c(-c2cnc(N3CCOCC3)nc2)cc1C)C1C(C)C1CC.FC(F)Oc1ccccc1.

What is the InChIKey of difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine?

The InChIKey is HIYDSXGSEZENHJ-KKNNLOHISA-N. The full InChI is InChI=1S/C25H33FN4O.C7H6F2O/c1-5-7-22(24-17(4)19(24)6-2)29-23-13-21(26)20(12-16(23)3)18-14-27-25(28-15-18)30-8-10-31-11-9-30;8-7(9)10-6-4-2-1-3-5-6/h12-15,17,19,24H,5-11H2,1-4H3;1-5,7H/b29-22+;.

What are the key properties of difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine?

difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine has a molecular weight of 568.68 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine is sourced from PubChem (CID 145244238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).