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

C18H24F3N9O4 — CID 173403368

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

but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine (PubChem CID 173403368) has the molecular formula C18H24F3N9O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
• PubChem CID: 173403368
• Molecular Formula: C18H24F3N9O4
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.19
• IUPAC Name: but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
• SMILES: C/N=C(\NC#N)NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C14H20F3N9.C4H4O4/c1-20-13(24-9-18)22-6-3-2-4-10-21-7-5-11(25-10)26-12(19)23-8-14(15,16)17;5-3(6)1-2-4(7)8/h5,7H,2-4,6,8H2,1H3,(H2,20,22,24)(H3,19,21,23,25,26);1-2H,(H,5,6)(H,7,8)
• InChIKey: DHPPKENZGJUEFE-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 211.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?

The IUPAC name of but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine (CID 173403368) is but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine.

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

The canonical SMILES for but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine is C/N=C(\NC#N)NCCCCc1nccc(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-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?

The InChIKey is DHPPKENZGJUEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N9.C4H4O4/c1-20-13(24-9-18)22-6-3-2-4-10-21-7-5-11(25-10)26-12(19)23-8-14(15,16)17;5-3(6)1-2-4(7)8/h5,7H,2-4,6,8H2,1H3,(H2,20,22,24)(H3,19,21,23,25,26);1-2H,(H,5,6)(H,7,8).

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

but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine has a molecular weight of 487.44 g/mol, XLogP of 0.45, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine is sourced from PubChem (CID 173403368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).