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

C26H27F3N6O3 — CID 11713445

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

2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11713445) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: 2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 11713445
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate
• SMILES: Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(CCOC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1
• InChI: InChI=1S/C26H27F3N6O3/c1-18-4-2-5-19(14-18)17-30-34-23-16-24(35-9-12-37-13-10-35)33-22(32-23)8-11-38-25(36)31-21-7-3-6-20(15-21)26(27,28)29/h2-7,14-17H,8-13H2,1H3,(H,31,36)(H,32,33,34)/b30-17+
• InChIKey: IEGMOQRYPUQTHL-OCSSWDANSA-N
• XLogP: 4.88
• TPSA: 100.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	4.88
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-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of 2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 11713445) is 2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate.

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

The canonical SMILES for 2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate is Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(CCOC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1.

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

The InChIKey is IEGMOQRYPUQTHL-OCSSWDANSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-18-4-2-5-19(14-18)17-30-34-23-16-24(35-9-12-37-13-10-35)33-22(32-23)8-11-38-25(36)31-21-7-3-6-20(15-21)26(27,28)29/h2-7,14-17H,8-13H2,1H3,(H,31,36)(H,32,33,34)/b30-17+.

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

2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 528.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11713445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).