but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C18H23F3N8O7S — CID 70463510

IUPACbut-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCS(=O)(=O)Nc1nccn1CCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H19F3N8O3S.C4H4O4/c1-29(26,27)24-12-19-5-7-25(12)6-2-8-28-13-20-4-3-10(23-13)22-11(18)21-9-14(15,16)17;5-3(6)1-2-4(7)8/h3-5,7H,2,6,8-9H2,1H3,(H,19,24)(H3,18,20,21,22,23);1-2H,(H,5,6)(H,7,8)
InChIKeyKEHQJUHNVXVUBZ-UHFFFAOYSA-N
MW552.49 g/mol
LogP0.51
Rot. Bonds11

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

but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 70463510) has the molecular formula C18H23F3N8O7S and a molecular weight of 552.49 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID70463510
Molecular FormulaC18H23F3N8O7S
Molecular Weight552.49 g/mol
Exact Mass552.14
IUPAC Namebut-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCS(=O)(=O)Nc1nccn1CCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H19F3N8O3S.C4H4O4/c1-29(26,27)24-12-19-5-7-25(12)6-2-8-28-13-20-4-3-10(23-13)22-11(18)21-9-14(15,16)17;5-3(6)1-2-4(7)8/h3-5,7H,2,6,8-9H2,1H3,(H,19,24)(H3,18,20,21,22,23);1-2H,(H,5,6)(H,7,8)
InChIKeyKEHQJUHNVXVUBZ-UHFFFAOYSA-N
XLogP0.51
TPSA224.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.49
LogP ≤ 50.51
H-Bond Donors ≤ 55
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 but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 70463510) is but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is CS(=O)(=O)Nc1nccn1CCCOc1nccc(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-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is KEHQJUHNVXVUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N8O3S.C4H4O4/c1-29(26,27)24-12-19-5-7-25(12)6-2-8-28-13-20-4-3-10(23-13)22-11(18)21-9-14(15,16)17;5-3(6)1-2-4(7)8/h3-5,7H,2,6,8-9H2,1H3,(H,19,24)(H3,18,20,21,22,23);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 552.49 g/mol, XLogP of 0.51, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 70463510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).