[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea

C20H15F6N5O2S — CID 74763138

IUPAC[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea
SMILESCS(=O)(Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)=NC(N)=O
InChIInChI=1S/C20H15F6N5O2S/c1-34(33,31-18(27)32)9-10-4-11(20(24,25)26)6-13(5-10)29-19-28-8-16(23)17(30-19)14-3-2-12(21)7-15(14)22/h2-8H,9H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyQQOSANNDIZSJOV-UHFFFAOYSA-N
MW503.43 g/mol
LogP5.00
Rot. Bonds5

About [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea

[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea (PubChem CID 74763138) has the molecular formula C20H15F6N5O2S and a molecular weight of 503.43 g/mol. Its IUPAC name is [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea
PubChem CID74763138
Molecular FormulaC20H15F6N5O2S
Molecular Weight503.43 g/mol
Exact Mass503.09
IUPAC Name[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea
SMILESCS(=O)(Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)=NC(N)=O
InChIInChI=1S/C20H15F6N5O2S/c1-34(33,31-18(27)32)9-10-4-11(20(24,25)26)6-13(5-10)29-19-28-8-16(23)17(30-19)14-3-2-12(21)7-15(14)22/h2-8H,9H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyQQOSANNDIZSJOV-UHFFFAOYSA-N
XLogP5.00
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The IUPAC name of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea (CID 74763138) is [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea is CS(=O)(Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)=NC(N)=O.
What is the InChIKey of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The InChIKey is QQOSANNDIZSJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5O2S/c1-34(33,31-18(27)32)9-10-4-11(20(24,25)26)6-13(5-10)29-19-28-8-16(23)17(30-19)14-3-2-12(21)7-15(14)22/h2-8H,9H2,1H3,(H2,27,32)(H,28,29,30).
What are the key properties of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea has a molecular weight of 503.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 74763138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).