1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

C25H21F5N4O3 — CID 134409016

IUPAC1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(Oc2cc(CCCC(=O)C3CC3)ncn2)c1)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F5N4O3/c26-16-6-15(25(28,29)30)7-19(8-16)33-24(36)34-20-9-17(27)10-21(11-20)37-23-12-18(31-13-32-23)2-1-3-22(35)14-4-5-14/h6-14H,1-5H2,(H2,33,34,36)
InChIKeySTTHEHSFHQJQMH-UHFFFAOYSA-N
MW520.46 g/mol
LogP6.51
Rot. Bonds9

About 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 134409016) has the molecular formula C25H21F5N4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID134409016
Molecular FormulaC25H21F5N4O3
Molecular Weight520.46 g/mol
Exact Mass520.15
IUPAC Name1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(Oc2cc(CCCC(=O)C3CC3)ncn2)c1)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F5N4O3/c26-16-6-15(25(28,29)30)7-19(8-16)33-24(36)34-20-9-17(27)10-21(11-20)37-23-12-18(31-13-32-23)2-1-3-22(35)14-4-5-14/h6-14H,1-5H2,(H2,33,34,36)
InChIKeySTTHEHSFHQJQMH-UHFFFAOYSA-N
XLogP6.51
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(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-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 134409016) is 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(F)cc(Oc2cc(CCCC(=O)C3CC3)ncn2)c1)Nc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is STTHEHSFHQJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O3/c26-16-6-15(25(28,29)30)7-19(8-16)33-24(36)34-20-9-17(27)10-21(11-20)37-23-12-18(31-13-32-23)2-1-3-22(35)14-4-5-14/h6-14H,1-5H2,(H2,33,34,36).
What are the key properties of 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 520.46 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134409016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).