1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C13H16F3N7OS — CID 21279792

IUPAC1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(OCCCSc2ncc[nH]2)n1
InChIInChI=1S/C13H16F3N7OS/c14-13(15,16)8-21-10(17)22-9-2-3-18-11(23-9)24-6-1-7-25-12-19-4-5-20-12/h2-5H,1,6-8H2,(H,19,20)(H3,17,18,21,22,23)
InChIKeyKNYBQHSNUVGAQF-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.05
Rot. Bonds8

About 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279792) has the molecular formula C13H16F3N7OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279792
Molecular FormulaC13H16F3N7OS
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(OCCCSc2ncc[nH]2)n1
InChIInChI=1S/C13H16F3N7OS/c14-13(15,16)8-21-10(17)22-9-2-3-18-11(23-9)24-6-1-7-25-12-19-4-5-20-12/h2-5H,1,6-8H2,(H,19,20)(H3,17,18,21,22,23)
InChIKeyKNYBQHSNUVGAQF-UHFFFAOYSA-N
XLogP2.05
TPSA114.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.05
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-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279792) is 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccnc(OCCCSc2ncc[nH]2)n1.
What is the InChIKey of 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is KNYBQHSNUVGAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7OS/c14-13(15,16)8-21-10(17)22-9-2-3-18-11(23-9)24-6-1-7-25-12-19-4-5-20-12/h2-5H,1,6-8H2,(H,19,20)(H3,17,18,21,22,23).
What are the key properties of 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 375.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1H-imidazol-2-ylsulfanyl)propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).