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

C25H21F3N6O2 — CID 25113168

IUPAC1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C25H21F3N6O2/c1-15-13-18(33-24(35)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)36-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,35)
InChIKeyINFGJUQNPPGDNS-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.34
Rot. Bonds6

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

1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25113168) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25113168
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C25H21F3N6O2/c1-15-13-18(33-24(35)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)36-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,35)
InChIKeyINFGJUQNPPGDNS-UHFFFAOYSA-N
XLogP6.34
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25113168) is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)n1.
What is the InChIKey of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is INFGJUQNPPGDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-15-13-18(33-24(35)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)36-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,35).
What are the key properties of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 494.48 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25113168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).