1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C17H15F3N6O2S — CID 21298730

IUPAC1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(SCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H15F3N6O2S/c18-17(19,20)9-23-15(21)24-12-5-6-22-16(25-12)29-8-7-26-13(27)10-3-1-2-4-11(10)14(26)28/h1-6H,7-9H2,(H3,21,22,23,24,25)
InChIKeyHDYYRIYUIJDEEE-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.15
Rot. Bonds6

About 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298730) has the molecular formula C17H15F3N6O2S and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298730
Molecular FormulaC17H15F3N6O2S
Molecular Weight424.41 g/mol
Exact Mass424.09
IUPAC Name1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(SCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H15F3N6O2S/c18-17(19,20)9-23-15(21)24-12-5-6-22-16(25-12)29-8-7-26-13(27)10-3-1-2-4-11(10)14(26)28/h1-6H,7-9H2,(H3,21,22,23,24,25)
InChIKeyHDYYRIYUIJDEEE-UHFFFAOYSA-N
XLogP2.15
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298730) is 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccnc(SCCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is HDYYRIYUIJDEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2S/c18-17(19,20)9-23-15(21)24-12-5-6-22-16(25-12)29-8-7-26-13(27)10-3-1-2-4-11(10)14(26)28/h1-6H,7-9H2,(H3,21,22,23,24,25).
What are the key properties of 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 424.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).