(Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide

C17H24F3N7O6S — CID 70393457

About (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide

(Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide (PubChem CID 70393457) has the molecular formula C17H24F3N7O6S and a molecular weight of 511.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide
• PubChem CID: 70393457
• Molecular Formula: C17H24F3N7O6S
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.15
• IUPAC Name: (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide
• SMILES: CS(=O)(=O)N=C(N)CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C13H20F3N7O2S.C4H4O4/c1-26(24,25)23-9(17)4-2-3-5-10-19-7-6-11(21-10)22-12(18)20-8-13(14,15)16;5-3(6)1-2-4(7)8/h6-7H,2-5,8H2,1H3,(H2,17,23)(H3,18,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: QDVWDXCMFNYGLD-BTJKTKAUSA-N
• XLogP: 0.51
• TPSA: 223.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide?

The IUPAC name of (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide (CID 70393457) is (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide?

The canonical SMILES for (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide is CS(=O)(=O)N=C(N)CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide?

The InChIKey is QDVWDXCMFNYGLD-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H20F3N7O2S.C4H4O4/c1-26(24,25)23-9(17)4-2-3-5-10-19-7-6-11(21-10)22-12(18)20-8-13(14,15)16;5-3(6)1-2-4(7)8/h6-7H,2-5,8H2,1H3,(H2,17,23)(H3,18,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide?

(Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide has a molecular weight of 511.48 g/mol, XLogP of 0.51, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide is sourced from PubChem (CID 70393457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).