1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C23H18F3N5O2S — CID 122309349

IUPAC1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCc1nc(Oc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C23H18F3N5O2S/c1-15-27-20(31-12-2-3-13-31)14-21(28-15)33-18-8-4-16(5-9-18)29-22(32)30-17-6-10-19(11-7-17)34-23(24,25)26/h2-14H,1H3,(H2,29,30,32)
InChIKeyKHKFVTIVXPBWMD-UHFFFAOYSA-N
MW485.49 g/mol
LogP6.62
Rot. Bonds6

About 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 122309349) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID122309349
Molecular FormulaC23H18F3N5O2S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCc1nc(Oc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C23H18F3N5O2S/c1-15-27-20(31-12-2-3-13-31)14-21(28-15)33-18-8-4-16(5-9-18)29-22(32)30-17-6-10-19(11-7-17)34-23(24,25)26/h2-14H,1H3,(H2,29,30,32)
InChIKeyKHKFVTIVXPBWMD-UHFFFAOYSA-N
XLogP6.62
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
CID 122309272
1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309542
1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309284
4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309207
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
CID 122309414
2-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309202
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]naphthalene-2-carboxamide
CID 122309228
1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122309727
2-(2,4-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309445
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]thiophene-3-carboxamide
CID 122309355
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122312969
3-(3-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]propanamide
CID 122309450

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 122309349) is 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is Cc1nc(Oc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is KHKFVTIVXPBWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c1-15-27-20(31-12-2-3-13-31)14-21(28-15)33-18-8-4-16(5-9-18)29-22(32)30-17-6-10-19(11-7-17)34-23(24,25)26/h2-14H,1H3,(H2,29,30,32).
What are the key properties of 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 485.49 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 122309349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).