1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea

C21H18F4N4O2 — CID 70114451

IUPAC1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(CCc1nc(=O)ccn1-c1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F4N4O2/c1-28(20(31)26-16-4-2-3-14(13-16)21(23,24)25)11-9-18-27-19(30)10-12-29(18)17-7-5-15(22)6-8-17/h2-8,10,12-13H,9,11H2,1H3,(H,26,31)
InChIKeyFNLUDZCQJAARLD-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.10
Rot. Bonds5

About 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70114451) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID70114451
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(CCc1nc(=O)ccn1-c1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F4N4O2/c1-28(20(31)26-16-4-2-3-14(13-16)21(23,24)25)11-9-18-27-19(30)10-12-29(18)17-7-5-15(22)6-8-17/h2-8,10,12-13H,9,11H2,1H3,(H,26,31)
InChIKeyFNLUDZCQJAARLD-UHFFFAOYSA-N
XLogP4.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea (CID 70114451) is 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea is CN(CCc1nc(=O)ccn1-c1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FNLUDZCQJAARLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-28(20(31)26-16-4-2-3-14(13-16)21(23,24)25)11-9-18-27-19(30)10-12-29(18)17-7-5-15(22)6-8-17/h2-8,10,12-13H,9,11H2,1H3,(H,26,31).
What are the key properties of 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 434.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70114451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).