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

C13H16F3N7S — CID 21279744

IUPAC1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(SCCCc2ncc[nH]2)n1
InChIInChI=1S/C13H16F3N7S/c14-13(15,16)8-21-11(17)22-10-3-4-20-12(23-10)24-7-1-2-9-18-5-6-19-9/h3-6H,1-2,7-8H2,(H,18,19)(H3,17,20,21,22,23)
InChIKeyBBCPPLMTHKAXLS-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.21
Rot. Bonds7

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

1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279744) has the molecular formula C13H16F3N7S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279744
Molecular FormulaC13H16F3N7S
Molecular Weight359.38 g/mol
Exact Mass359.11
IUPAC Name1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(SCCCc2ncc[nH]2)n1
InChIInChI=1S/C13H16F3N7S/c14-13(15,16)8-21-11(17)22-10-3-4-20-12(23-10)24-7-1-2-9-18-5-6-19-9/h3-6H,1-2,7-8H2,(H,18,19)(H3,17,20,21,22,23)
InChIKeyBBCPPLMTHKAXLS-UHFFFAOYSA-N
XLogP2.21
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279744) is 1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccnc(SCCCc2ncc[nH]2)n1.
What is the InChIKey of 1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is BBCPPLMTHKAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7S/c14-13(15,16)8-21-11(17)22-10-3-4-20-12(23-10)24-7-1-2-9-18-5-6-19-9/h3-6H,1-2,7-8H2,(H,18,19)(H3,17,20,21,22,23).
What are the key properties of 1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 359.38 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).