[(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium

C18H21F4N6O3S+ — CID 177052987

About [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium

[(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium (PubChem CID 177052987) has the molecular formula C18H21F4N6O3S+ and a molecular weight of 477.46 g/mol. Its IUPAC name is [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium.

Molecular Properties

• Compound Name: [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium
• PubChem CID: 177052987
• Molecular Formula: C18H21F4N6O3S+
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.13
• IUPAC Name: [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium
• SMILES: CC(C)(O)C/[NH+]=C/C(=C\N)c1nc(Nc2ccc(S(N)(=O)=O)cc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C18H20F4N6O3S/c1-17(2,29)9-25-7-10(6-23)15-12(18(20,21)22)8-26-16(28-15)27-14-4-3-11(5-13(14)19)32(24,30)31/h3-8,29H,9,23H2,1-2H3,(H2,24,30,31)(H,26,27,28)/p+1/b10-6+,25-7+
• InChIKey: XOBVGLOWLRXPDG-ZAGBDARISA-O
• XLogP: 0.25
• TPSA: 158.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium?

The IUPAC name of [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium (CID 177052987) is [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium.

What is the SMILES notation for [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium?

The canonical SMILES for [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium is CC(C)(O)C/[NH+]=C/C(=C\N)c1nc(Nc2ccc(S(N)(=O)=O)cc2F)ncc1C(F)(F)F.

What is the InChIKey of [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium?

The InChIKey is XOBVGLOWLRXPDG-ZAGBDARISA-O. The full InChI is InChI=1S/C18H20F4N6O3S/c1-17(2,29)9-25-7-10(6-23)15-12(18(20,21)22)8-26-16(28-15)27-14-4-3-11(5-13(14)19)32(24,30)31/h3-8,29H,9,23H2,1-2H3,(H2,24,30,31)(H,26,27,28)/p+1/b10-6+,25-7+.

What are the key properties of [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium?

[(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium has a molecular weight of 477.46 g/mol, XLogP of 0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium is sourced from PubChem (CID 177052987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).