(Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid

C19H26F3N8O7S+ — CID 173425100

About (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid

(Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 173425100) has the molecular formula C19H26F3N8O7S+ and a molecular weight of 567.53 g/mol. Its IUPAC name is (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 173425100
• Molecular Formula: C19H26F3N8O7S+
• Molecular Weight: 567.53 g/mol
• Exact Mass: 567.16
• IUPAC Name: (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid
• SMILES: C[N+]1(OC(=O)/C=C\C(=O)O)CCN(CCCOc2nccc(N/C(N)=N/CC(F)(F)F)n2)C1=NS(C)(=O)=O
• InChI: InChI=1S/C19H25F3N8O7S/c1-30(37-15(33)5-4-14(31)32)10-9-29(18(30)28-38(2,34)35)8-3-11-36-17-24-7-6-13(27-17)26-16(23)25-12-19(20,21)22/h4-7H,3,8-12H2,1-2H3,(H3-,23,24,25,26,27,31,32)/p+1/b5-4-,28-18?
• InChIKey: CHZVMOLBFBZMSI-DGUJJSEQSA-O
• XLogP: -0.29
• TPSA: 198.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid (CID 173425100) is (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid is C[N+]1(OC(=O)/C=C\C(=O)O)CCN(CCCOc2nccc(N/C(N)=N/CC(F)(F)F)n2)C1=NS(C)(=O)=O.

What is the InChIKey of (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid?

The InChIKey is CHZVMOLBFBZMSI-DGUJJSEQSA-O. The full InChI is InChI=1S/C19H25F3N8O7S/c1-30(37-15(33)5-4-14(31)32)10-9-29(18(30)28-38(2,34)35)8-3-11-36-17-24-7-6-13(27-17)26-16(23)25-12-19(20,21)22/h4-7H,3,8-12H2,1-2H3,(H3-,23,24,25,26,27,31,32)/p+1/b5-4-,28-18?.

What are the key properties of (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid?

(Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 567.53 g/mol, XLogP of -0.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 173425100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).