1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C24H18ClF3N6O2 — CID 58396253

IUPAC1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C24H18ClF3N6O2/c1-2-20-30-13-31-21(34-20)17-4-3-11-29-22(17)36-16-9-10-18(25)19(12-16)33-23(35)32-15-7-5-14(6-8-15)24(26,27)28/h3-13H,2H2,1H3,(H2,32,33,35)
InChIKeyVXJJMSNPDSUWFW-UHFFFAOYSA-N
MW514.90 g/mol
LogP6.60
Rot. Bonds6

About 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 58396253) has the molecular formula C24H18ClF3N6O2 and a molecular weight of 514.90 g/mol. Its IUPAC name is 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID58396253
Molecular FormulaC24H18ClF3N6O2
Molecular Weight514.90 g/mol
Exact Mass514.11
IUPAC Name1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C24H18ClF3N6O2/c1-2-20-30-13-31-21(34-20)17-4-3-11-29-22(17)36-16-9-10-18(25)19(12-16)33-23(35)32-15-7-5-14(6-8-15)24(26,27)28/h3-13H,2H2,1H3,(H2,32,33,35)
InChIKeyVXJJMSNPDSUWFW-UHFFFAOYSA-N
XLogP6.60
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

N-(2-chloro-5-methoxyphenyl)-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 11973903
4-(2-Chloro-5-methoxyanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10110345
4-(2-Chloro-5-methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10177828
N-(2-chloro-5-(3-(2-(methylamino)pyridin-4-yl)pyridin-2-yloxy)phenyl)-3-isopropylbenzamide
CID 44440301
N-[3-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 49819110
1-[4-[[5-Chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155529028
N-[3-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53320596
N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53324590
N-[3-[5-chloro-2-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 137648106
1-[3-[4-Amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 155528575
4-(3-chloro-4-fluorophenoxy)-5-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-amine
CID 70687738
1-[4-[[5-Chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155566801

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 58396253) is 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CCc1ncnc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VXJJMSNPDSUWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O2/c1-2-20-30-13-31-21(34-20)17-4-3-11-29-22(17)36-16-9-10-18(25)19(12-16)33-23(35)32-15-7-5-14(6-8-15)24(26,27)28/h3-13H,2H2,1H3,(H2,32,33,35).
What are the key properties of 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 514.90 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58396253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).