[2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate

C28H31F3N6O3 — CID 11685457

About [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate

[2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 11685457) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 11685457
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
• SMILES: Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(CC(C)(C)OC(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C28H31F3N6O3/c1-19-5-4-6-20(15-19)18-32-36-23-16-25(37-11-13-39-14-12-37)35-24(34-23)17-27(2,3)40-26(38)33-22-9-7-21(8-10-22)28(29,30)31/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,33,38)(H,34,35,36)/b32-18+
• InChIKey: KECQTLLVPHOBLQ-KCSSXMTESA-N
• XLogP: 5.66
• TPSA: 100.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate (CID 11685457) is [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate is Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(CC(C)(C)OC(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1.

What is the InChIKey of [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?

The InChIKey is KECQTLLVPHOBLQ-KCSSXMTESA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-19-5-4-6-20(15-19)18-32-36-23-16-25(37-11-13-39-14-12-37)35-24(34-23)17-27(2,3)40-26(38)33-22-9-7-21(8-10-22)28(29,30)31/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,33,38)(H,34,35,36)/b32-18+.

What are the key properties of [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?

[2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 556.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11685457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).