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

C25H19ClF3N5O2 — CID 58397289

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C25H19ClF3N5O2/c1-2-22-30-13-11-21(34-22)18-4-3-12-31-23(18)36-17-8-5-15(6-9-17)32-24(35)33-16-7-10-20(26)19(14-16)25(27,28)29/h3-14H,2H2,1H3,(H2,32,33,35)
InChIKeyGDLFYZWKFYMNFI-UHFFFAOYSA-N
MW513.91 g/mol
LogP7.21
Rot. Bonds6

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58397289) has the molecular formula C25H19ClF3N5O2 and a molecular weight of 513.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea
PubChem CID58397289
Molecular FormulaC25H19ClF3N5O2
Molecular Weight513.91 g/mol
Exact Mass513.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C25H19ClF3N5O2/c1-2-22-30-13-11-21(34-22)18-4-3-12-31-23(18)36-17-8-5-15(6-9-17)32-24(35)33-16-7-10-20(26)19(14-16)25(27,28)29/h3-14H,2H2,1H3,(H2,32,33,35)
InChIKeyGDLFYZWKFYMNFI-UHFFFAOYSA-N
XLogP7.21
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.91
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea with MolForge

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Related Compounds

1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea
CID 11260561
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-2-yl)ethynyl)pyrimidin-4-amine
CID 11597180
N-(6-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)pyridin-2-yl)acetamide
CID 11627264
3-[(2-Chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 11633262
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine
CID 11640889
N-({6-[(4-{3-Chloro-4-[(3-fluorobenzyl)oxy]anilino}-5-pyrimidinyl)ethynyl]-2-pyridinyl}methyl)-N'-methylurea
CID 11720499
(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739511
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(4-quinolin-4-yloxyphenyl)urea
CID 25231072
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 44131524
3-[(2-chlorophenyl)methyl]-1-(4-ethoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 44412818
1-(4-(6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-(pyridin-2-yl)urea
CID 44511678

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea (CID 58397289) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The InChIKey is GDLFYZWKFYMNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O2/c1-2-22-30-13-11-21(34-22)18-4-3-12-31-23(18)36-17-8-5-15(6-9-17)32-24(35)33-16-7-10-20(26)19(14-16)25(27,28)29/h3-14H,2H2,1H3,(H2,32,33,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 513.91 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58397289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).