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

C25H20F3N5O2S — CID 58397042

IUPAC1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C25H20F3N5O2S/c1-2-22-29-15-13-21(33-22)20-4-3-14-30-23(20)35-18-9-5-16(6-10-18)31-24(34)32-17-7-11-19(12-8-17)36-25(26,27)28/h3-15H,2H2,1H3,(H2,31,32,34)
InChIKeyVMTJDSIYKOTLII-UHFFFAOYSA-N
MW511.53 g/mol
LogP7.15
Rot. Bonds7

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

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 58397042) has the molecular formula C25H20F3N5O2S and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID58397042
Molecular FormulaC25H20F3N5O2S
Molecular Weight511.53 g/mol
Exact Mass511.13
IUPAC Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C25H20F3N5O2S/c1-2-22-29-15-13-21(33-22)20-4-3-14-30-23(20)35-18-9-5-16(6-10-18)31-24(34)32-17-7-11-19(12-8-17)36-25(26,27)28/h3-15H,2H2,1H3,(H2,31,32,34)
InChIKeyVMTJDSIYKOTLII-UHFFFAOYSA-N
XLogP7.15
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 58397042) is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is VMTJDSIYKOTLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2S/c1-2-22-29-15-13-21(33-22)20-4-3-14-30-23(20)35-18-9-5-16(6-10-18)31-24(34)32-17-7-11-19(12-8-17)36-25(26,27)28/h3-15H,2H2,1H3,(H2,31,32,34).
What are the key properties of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 511.53 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 58397042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).