1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea

C24H24F5N5O — CID 91606576

About 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea

1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea (PubChem CID 91606576) has the molecular formula C24H24F5N5O and a molecular weight of 493.48 g/mol. Its IUPAC name is 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea
• PubChem CID: 91606576
• Molecular Formula: C24H24F5N5O
• Molecular Weight: 493.48 g/mol
• Exact Mass: 493.19
• IUPAC Name: 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea
• SMILES: CCN(NCc1cnc(C)nc1)C(=O)NC(C)c1ccc(-c2cccc(F)c2C(F)(F)F)cc1F
• InChI: InChI=1S/C24H24F5N5O/c1-4-34(32-13-16-11-30-15(3)31-12-16)23(35)33-14(2)18-9-8-17(10-21(18)26)19-6-5-7-20(25)22(19)24(27,28)29/h5-12,14,32H,4,13H2,1-3H3,(H,33,35)
• InChIKey: JTQPSZAUCWWVJO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea?

The IUPAC name of 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea (CID 91606576) is 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea.

What is the SMILES notation for 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea?

The canonical SMILES for 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea is CCN(NCc1cnc(C)nc1)C(=O)NC(C)c1ccc(-c2cccc(F)c2C(F)(F)F)cc1F.

What is the InChIKey of 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea?

The InChIKey is JTQPSZAUCWWVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N5O/c1-4-34(32-13-16-11-30-15(3)31-12-16)23(35)33-14(2)18-9-8-17(10-21(18)26)19-6-5-7-20(25)22(19)24(27,28)29/h5-12,14,32H,4,13H2,1-3H3,(H,33,35).

What are the key properties of 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea?

1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea has a molecular weight of 493.48 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea is sourced from PubChem (CID 91606576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).