1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C12H14F3N7OS — CID 21279793

IUPAC1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(OCCSc2ncc[nH]2)n1
InChIInChI=1S/C12H14F3N7OS/c13-12(14,15)7-20-9(16)21-8-1-2-17-10(22-8)23-5-6-24-11-18-3-4-19-11/h1-4H,5-7H2,(H,18,19)(H3,16,17,20,21,22)
InChIKeyADSDXUZUXJDJOF-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.66
Rot. Bonds7

About 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279793) has the molecular formula C12H14F3N7OS and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279793
Molecular FormulaC12H14F3N7OS
Molecular Weight361.35 g/mol
Exact Mass361.09
IUPAC Name1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(OCCSc2ncc[nH]2)n1
InChIInChI=1S/C12H14F3N7OS/c13-12(14,15)7-20-9(16)21-8-1-2-17-10(22-8)23-5-6-24-11-18-3-4-19-11/h1-4H,5-7H2,(H,18,19)(H3,16,17,20,21,22)
InChIKeyADSDXUZUXJDJOF-UHFFFAOYSA-N
XLogP1.66
TPSA114.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279793) is 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccnc(OCCSc2ncc[nH]2)n1.
What is the InChIKey of 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is ADSDXUZUXJDJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7OS/c13-12(14,15)7-20-9(16)21-8-1-2-17-10(22-8)23-5-6-24-11-18-3-4-19-11/h1-4H,5-7H2,(H,18,19)(H3,16,17,20,21,22).
What are the key properties of 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 361.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).