1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C25H20ClF3N6O2 — CID 58587980

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C25H20ClF3N6O2/c1-14-12-15(33-24(36)34-16-5-7-19(26)18(13-16)25(27,28)29)6-8-21(14)37-22-17(4-3-10-31-22)20-9-11-32-23(30-2)35-20/h3-13H,1-2H3,(H,30,32,35)(H2,33,34,36)
InChIKeyPZKQOMDHDCGLQI-UHFFFAOYSA-N
MW528.92 g/mol
LogP7.00
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58587980) has the molecular formula C25H20ClF3N6O2 and a molecular weight of 528.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
PubChem CID58587980
Molecular FormulaC25H20ClF3N6O2
Molecular Weight528.92 g/mol
Exact Mass528.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C25H20ClF3N6O2/c1-14-12-15(33-24(36)34-16-5-7-19(26)18(13-16)25(27,28)29)6-8-21(14)37-22-17(4-3-10-31-22)20-9-11-32-23(30-2)35-20/h3-13H,1-2H3,(H,30,32,35)(H2,33,34,36)
InChIKeyPZKQOMDHDCGLQI-UHFFFAOYSA-N
XLogP7.00
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 57.00
H-Bond Donors ≤ 53
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-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58587980) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The InChIKey is PZKQOMDHDCGLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O2/c1-14-12-15(33-24(36)34-16-5-7-19(26)18(13-16)25(27,28)29)6-8-21(14)37-22-17(4-3-10-31-22)20-9-11-32-23(30-2)35-20/h3-13H,1-2H3,(H,30,32,35)(H2,33,34,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 528.92 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 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-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58587980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).