(Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C19H25F3N8O7S — CID 70510088

IUPAC(Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCn1ccn(CCCOc2nccc(N/C(N)=N/CC(F)(F)F)n2)c1=NS(C)(=O)=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H21F3N8O3S.C4H4O4/c1-25-7-8-26(14(25)24-30(2,27)28)6-3-9-29-13-20-5-4-11(23-13)22-12(19)21-10-15(16,17)18;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-10H2,1-2H3,(H3,19,20,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWHTKINJQYNPLBO-BTJKTKAUSA-N
MW566.52 g/mol
LogP-0.05
Rot. Bonds10

About (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

(Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 70510088) has the molecular formula C19H25F3N8O7S and a molecular weight of 566.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID70510088
Molecular FormulaC19H25F3N8O7S
Molecular Weight566.52 g/mol
Exact Mass566.15
IUPAC Name(Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCn1ccn(CCCOc2nccc(N/C(N)=N/CC(F)(F)F)n2)c1=NS(C)(=O)=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H21F3N8O3S.C4H4O4/c1-25-7-8-26(14(25)24-30(2,27)28)6-3-9-29-13-20-5-4-11(23-13)22-12(19)21-10-15(16,17)18;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-10H2,1-2H3,(H3,19,20,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWHTKINJQYNPLBO-BTJKTKAUSA-N
XLogP-0.05
TPSA216.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.52
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 70510088) is (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is Cn1ccn(CCCOc2nccc(N/C(N)=N/CC(F)(F)F)n2)c1=NS(C)(=O)=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is WHTKINJQYNPLBO-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H21F3N8O3S.C4H4O4/c1-25-7-8-26(14(25)24-30(2,27)28)6-3-9-29-13-20-5-4-11(23-13)22-12(19)21-10-15(16,17)18;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-10H2,1-2H3,(H3,19,20,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
(Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 566.52 g/mol, XLogP of -0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[2-[3-(3-methyl-2-methylsulfonyliminoimidazol-1-yl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 70510088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).