1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea

C27H33F4N7O4 — CID 138644407

About 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea

1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea (PubChem CID 138644407) has the molecular formula C27H33F4N7O4 and a molecular weight of 595.60 g/mol. Its IUPAC name is 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea
• PubChem CID: 138644407
• Molecular Formula: C27H33F4N7O4
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.25
• IUPAC Name: 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea
• SMILES: CCN(CC)CCNCc1cc(F)c(NC(=O)Nc2cnc(-c3c[nH]c(=O)c(OCCO)c3)nc2C)cc1C(F)(F)F
• InChI: InChI=1S/C27H33F4N7O4/c1-4-38(5-2)7-6-32-13-17-10-20(28)21(12-19(17)27(29,30)31)36-26(41)37-22-15-33-24(35-16(22)3)18-11-23(42-9-8-39)25(40)34-14-18/h10-12,14-15,32,39H,4-9,13H2,1-3H3,(H,34,40)(H2,36,37,41)
• InChIKey: TXJLSAKMWINSPR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 144.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
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-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea?

The IUPAC name of 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea (CID 138644407) is 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea.

What is the SMILES notation for 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea?

The canonical SMILES for 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea is CCN(CC)CCNCc1cc(F)c(NC(=O)Nc2cnc(-c3c[nH]c(=O)c(OCCO)c3)nc2C)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea?

The InChIKey is TXJLSAKMWINSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N7O4/c1-4-38(5-2)7-6-32-13-17-10-20(28)21(12-19(17)27(29,30)31)36-26(41)37-22-15-33-24(35-16(22)3)18-11-23(42-9-8-39)25(40)34-14-18/h10-12,14-15,32,39H,4-9,13H2,1-3H3,(H,34,40)(H2,36,37,41).

What are the key properties of 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea?

1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea has a molecular weight of 595.60 g/mol, XLogP of 3.74, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(diethylamino)ethylamino]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-(2-hydroxyethoxy)-6-oxo-1H-pyridin-3-yl]-4-methylpyrimidin-5-yl]urea is sourced from PubChem (CID 138644407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).