1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea

C24H24ClF3N6O2 — CID 70675217

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCc1nc(N2CCOCC2)cc(N(C)c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C24H24ClF3N6O2/c1-15-29-21(14-22(30-15)34-8-10-36-11-9-34)33(2)18-5-3-4-16(12-18)31-23(35)32-17-6-7-20(25)19(13-17)24(26,27)28/h3-7,12-14H,8-11H2,1-2H3,(H2,31,32,35)
InChIKeyKEPZHZCLLGEQSX-UHFFFAOYSA-N
MW520.94 g/mol
LogP5.71
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 70675217) has the molecular formula C24H24ClF3N6O2 and a molecular weight of 520.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID70675217
Molecular FormulaC24H24ClF3N6O2
Molecular Weight520.94 g/mol
Exact Mass520.16
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCc1nc(N2CCOCC2)cc(N(C)c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C24H24ClF3N6O2/c1-15-29-21(14-22(30-15)34-8-10-36-11-9-34)33(2)18-5-3-4-16(12-18)31-23(35)32-17-6-7-20(25)19(13-17)24(26,27)28/h3-7,12-14H,8-11H2,1-2H3,(H2,31,32,35)
InChIKeyKEPZHZCLLGEQSX-UHFFFAOYSA-N
XLogP5.71
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea (CID 70675217) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea is Cc1nc(N2CCOCC2)cc(N(C)c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is KEPZHZCLLGEQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2/c1-15-29-21(14-22(30-15)34-8-10-36-11-9-34)33(2)18-5-3-4-16(12-18)31-23(35)32-17-6-7-20(25)19(13-17)24(26,27)28/h3-7,12-14H,8-11H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 520.94 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 70675217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).