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

C26H21ClF3N5O2 — CID 58396722

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C26H21ClF3N5O2/c1-3-23-31-12-10-21(35-23)18-5-4-11-32-24(18)37-22-9-7-16(13-15(22)2)33-25(36)34-17-6-8-20(27)19(14-17)26(28,29)30/h4-14H,3H2,1-2H3,(H2,33,34,36)
InChIKeyBUMWSRMELONZIP-UHFFFAOYSA-N
MW527.93 g/mol
LogP7.52
Rot. Bonds6

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea (PubChem CID 58396722) has the molecular formula C26H21ClF3N5O2 and a molecular weight of 527.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
PubChem CID58396722
Molecular FormulaC26H21ClF3N5O2
Molecular Weight527.93 g/mol
Exact Mass527.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C26H21ClF3N5O2/c1-3-23-31-12-10-21(35-23)18-5-4-11-32-24(18)37-22-9-7-16(13-15(22)2)33-25(36)34-17-6-8-20(27)19(14-17)26(28,29)30/h4-14H,3H2,1-2H3,(H2,33,34,36)
InChIKeyBUMWSRMELONZIP-UHFFFAOYSA-N
XLogP7.52
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 57.52
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]-3-methylphenyl]urea with MolForge

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Related Compounds

1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
N-(6-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)pyridin-2-yl)acetamide
CID 11627264
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-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-phenylurea
CID 44581528
1-(4-(3-(2-(Methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-3-phenylurea
CID 44581565
1-Tert-butyl-3-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)urea
CID 46890314
1-Ethyl-3-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)urea
CID 46890315
N-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-(trifluoromethyl)benzamide
CID 46929544
3-Chloro-N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)-pyridin-2-yloxy)phenyl)benzamide
CID 46929546
4-Chloro-N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)-pyridin-2-yloxy)phenyl)benzamide
CID 46929642
1-[3-Chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50995157

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]-3-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea (CID 58396722) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea is CCc1nccc(-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-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?
The InChIKey is BUMWSRMELONZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O2/c1-3-23-31-12-10-21(35-23)18-5-4-11-32-24(18)37-22-9-7-16(13-15(22)2)33-25(36)34-17-6-8-20(27)19(14-17)26(28,29)30/h4-14H,3H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea has a molecular weight of 527.93 g/mol, XLogP of 7.52, 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]-3-methylphenyl]urea is sourced from PubChem (CID 58396722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).