1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C21H15F3N6O2S — CID 122309727

IUPAC1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N6O2S/c22-21(23,24)33-17-8-4-15(5-9-17)29-20(31)28-14-2-6-16(7-3-14)32-19-12-18(25-13-26-19)30-11-1-10-27-30/h1-13H,(H2,28,29,31)
InChIKeyGETWMOUVDXATOZ-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.71
Rot. Bonds6

About 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 122309727) has the molecular formula C21H15F3N6O2S and a molecular weight of 472.45 g/mol. Its IUPAC name is 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID122309727
Molecular FormulaC21H15F3N6O2S
Molecular Weight472.45 g/mol
Exact Mass472.09
IUPAC Name1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N6O2S/c22-21(23,24)33-17-8-4-15(5-9-17)29-20(31)28-14-2-6-16(7-3-14)32-19-12-18(25-13-26-19)30-11-1-10-27-30/h1-13H,(H2,28,29,31)
InChIKeyGETWMOUVDXATOZ-UHFFFAOYSA-N
XLogP5.71
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
1-(2-chlorophenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309662
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309646
4-iodo-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309931
5-bromo-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]pyridine-3-carboxamide
CID 122309753
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122309349
(E)-3-phenyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
CID 122309615
3-fluoro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309820
2-chloro-6-fluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309602
4-phenyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]butanamide
CID 122309612
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 122309727) is 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is GETWMOUVDXATOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2S/c22-21(23,24)33-17-8-4-15(5-9-17)29-20(31)28-14-2-6-16(7-3-14)32-19-12-18(25-13-26-19)30-11-1-10-27-30/h1-13H,(H2,28,29,31).
What are the key properties of 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 472.45 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 122309727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).