1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H22F5N5O2S2 — CID 143608070

About 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 143608070) has the molecular formula C27H22F5N5O2S2 and a molecular weight of 607.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 143608070
• Molecular Formula: C27H22F5N5O2S2
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.11
• IUPAC Name: 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: C=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(SC)n2)c1
• InChI: InChI=1S/C27H22F5N5O2S2/c1-40-24-19(14-33-25(37-24)34-17-5-4-6-18(13-17)41(2,3)39)15-7-10-22(21(29)11-15)35-26(38)36-23-12-16(27(30,31)32)8-9-20(23)28/h4-14H,2H2,1,3H3,(H,33,34,37)(H2,35,36,38)
• InChIKey: PFOFDTURNZFDHB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 143608070) is 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is C=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(SC)n2)c1.

What is the InChIKey of 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is PFOFDTURNZFDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N5O2S2/c1-40-24-19(14-33-25(37-24)34-17-5-4-6-18(13-17)41(2,3)39)15-7-10-22(21(29)11-15)35-26(38)36-23-12-16(27(30,31)32)8-9-20(23)28/h4-14H,2H2,1,3H3,(H,33,34,37)(H2,35,36,38).

What are the key properties of 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 607.63 g/mol, XLogP of 7.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143608070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).