but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine

C17H22F3N9O5 — CID 173403236

About but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine

but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine (PubChem CID 173403236) has the molecular formula C17H22F3N9O5 and a molecular weight of 489.42 g/mol. Its IUPAC name is but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine
• PubChem CID: 173403236
• Molecular Formula: C17H22F3N9O5
• Molecular Weight: 489.42 g/mol
• Exact Mass: 489.17
• IUPAC Name: but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine
• SMILES: C/N=C(\NC#N)NCCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C13H18F3N9O.C4H4O4/c1-19-11(23-8-17)20-4-2-6-26-12-21-5-3-9(25-12)24-10(18)22-7-13(14,15)16;5-3(6)1-2-4(7)8/h3,5H,2,4,6-7H2,1H3,(H2,19,20,23)(H3,18,21,22,24,25);1-2H,(H,5,6)(H,7,8)
• InChIKey: UDPMRNFKTVUXAP-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 220.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine?

The IUPAC name of but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine (CID 173403236) is but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine.

What is the SMILES notation for but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine?

The canonical SMILES for but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine is C/N=C(\NC#N)NCCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine?

The InChIKey is UDPMRNFKTVUXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N9O.C4H4O4/c1-19-11(23-8-17)20-4-2-6-26-12-21-5-3-9(25-12)24-10(18)22-7-13(14,15)16;5-3(6)1-2-4(7)8/h3,5H,2,4,6-7H2,1H3,(H2,19,20,23)(H3,18,21,22,24,25);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine?

but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine has a molecular weight of 489.42 g/mol, XLogP of -0.11, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine is sourced from PubChem (CID 173403236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).