1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C18H13ClF3N5O2 — CID 118731589

IUPAC1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C18H13ClF3N5O2/c19-14-6-3-11(9-13(14)18(20,21)22)26-17(28)25-10-1-4-12(5-2-10)29-15-7-8-24-16(23)27-15/h1-9H,(H2,23,24,27)(H2,25,26,28)
InChIKeyGNBPHMGSGGPNOT-UHFFFAOYSA-N
MW423.78 g/mol
LogP5.17
Rot. Bonds4

About 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 118731589) has the molecular formula C18H13ClF3N5O2 and a molecular weight of 423.78 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID118731589
Molecular FormulaC18H13ClF3N5O2
Molecular Weight423.78 g/mol
Exact Mass423.07
IUPAC Name1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C18H13ClF3N5O2/c19-14-6-3-11(9-13(14)18(20,21)22)26-17(28)25-10-1-4-12(5-2-10)29-15-7-8-24-16(23)27-15/h1-9H,(H2,23,24,27)(H2,25,26,28)
InChIKeyGNBPHMGSGGPNOT-UHFFFAOYSA-N
XLogP5.17
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.78
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-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-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 118731589) is 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Nc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is GNBPHMGSGGPNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O2/c19-14-6-3-11(9-13(14)18(20,21)22)26-17(28)25-10-1-4-12(5-2-10)29-15-7-8-24-16(23)27-15/h1-9H,(H2,23,24,27)(H2,25,26,28).
What are the key properties of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 423.78 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118731589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).