1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea

C29H34F4N6O4 — CID 153155309

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea (PubChem CID 153155309) has the molecular formula C29H34F4N6O4 and a molecular weight of 606.62 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea
• PubChem CID: 153155309
• Molecular Formula: C29H34F4N6O4
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.26
• IUPAC Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea
• SMILES: CCN1CCN(Cc2cc(F)c(NC(=O)Nc3cnc(C4=CCC(=O)C=C4OCCOC)nc3C)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H34F4N6O4/c1-4-38-7-9-39(10-8-38)17-19-13-23(30)24(15-22(19)29(31,32)33)36-28(41)37-25-16-34-27(35-18(25)2)21-6-5-20(40)14-26(21)43-12-11-42-3/h6,13-16H,4-5,7-12,17H2,1-3H3,(H2,36,37,41)
• InChIKey: WBGWNAWEVGDPOT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea?

The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea (CID 153155309) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea.

What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea?

The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea is CCN1CCN(Cc2cc(F)c(NC(=O)Nc3cnc(C4=CCC(=O)C=C4OCCOC)nc3C)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea?

The InChIKey is WBGWNAWEVGDPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N6O4/c1-4-38-7-9-39(10-8-38)17-19-13-23(30)24(15-22(19)29(31,32)33)36-28(41)37-25-16-34-27(35-18(25)2)21-6-5-20(40)14-26(21)43-12-11-42-3/h6,13-16H,4-5,7-12,17H2,1-3H3,(H2,36,37,41).

What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea?

1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea has a molecular weight of 606.62 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea is sourced from PubChem (CID 153155309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).