(Z)-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 88649473

IUPAC(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine
SMILESC/N=C(\NC#N)NCCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)/C=C\C(=O)O
InChIInChI=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)/b;2-1-
InChIKeyUDPMRNFKTVUXAP-BTJKTKAUSA-N
MW489.42 g/mol
LogP-0.11
Rot. Bonds9

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

(Z)-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 88649473) has the molecular formula C17H22F3N9O5 and a molecular weight of 489.42 g/mol. Its IUPAC name is (Z)-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(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine
PubChem CID88649473
Molecular FormulaC17H22F3N9O5
Molecular Weight489.42 g/mol
Exact Mass489.17
IUPAC Name(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine
SMILESC/N=C(\NC#N)NCCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)/C=C\C(=O)O
InChIInChI=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)/b;2-1-
InChIKeyUDPMRNFKTVUXAP-BTJKTKAUSA-N
XLogP-0.11
TPSA220.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-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 (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine (CID 88649473) is (Z)-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 (Z)-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 (Z)-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=C\C(=O)O.
What is the InChIKey of (Z)-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-BTJKTKAUSA-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)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]guanidine?
(Z)-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 (Z)-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 88649473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).