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

C18H24F6N8O6S — CID 88649660

IUPAC(Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine
SMILESC/N=C(\NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(=O)(=O)C(F)(F)F.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H20F6N8O2S.C4H4O4/c1-22-12(28-31(29,30)14(18,19)20)24-6-3-2-4-9-23-7-5-10(26-9)27-11(21)25-8-13(15,16)17;5-3(6)1-2-4(7)8/h5,7H,2-4,6,8H2,1H3,(H2,22,24,28)(H3,21,23,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMZLBCQRBMJWGCT-BTJKTKAUSA-N
MW594.50 g/mol
LogP0.81
Rot. Bonds10

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

(Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine (PubChem CID 88649660) has the molecular formula C18H24F6N8O6S and a molecular weight of 594.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine
PubChem CID88649660
Molecular FormulaC18H24F6N8O6S
Molecular Weight594.50 g/mol
Exact Mass594.14
IUPAC Name(Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine
SMILESC/N=C(\NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(=O)(=O)C(F)(F)F.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H20F6N8O2S.C4H4O4/c1-22-12(28-31(29,30)14(18,19)20)24-6-3-2-4-9-23-7-5-10(26-9)27-11(21)25-8-13(15,16)17;5-3(6)1-2-4(7)8/h5,7H,2-4,6,8H2,1H3,(H2,22,24,28)(H3,21,23,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMZLBCQRBMJWGCT-BTJKTKAUSA-N
XLogP0.81
TPSA221.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine?
The IUPAC name of (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine (CID 88649660) is (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine is C/N=C(\NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(=O)(=O)C(F)(F)F.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine?
The InChIKey is MZLBCQRBMJWGCT-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H20F6N8O2S.C4H4O4/c1-22-12(28-31(29,30)14(18,19)20)24-6-3-2-4-9-23-7-5-10(26-9)27-11(21)25-8-13(15,16)17;5-3(6)1-2-4(7)8/h5,7H,2-4,6,8H2,1H3,(H2,22,24,28)(H3,21,23,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine?
(Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine has a molecular weight of 594.50 g/mol, XLogP of 0.81, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-methyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-3-(trifluoromethylsulfonyl)guanidine is sourced from PubChem (CID 88649660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).