2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine

C23H31N5OS — CID 71290861

IUPAC2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3nccc(C(C)(C)C)n3)ns2)cc1C
InChIInChI=1S/C23H31N5OS/c1-8-28(7)12-10-17-13-16(3)18(14-15(17)2)29-22-26-21(27-30-22)20-24-11-9-19(25-20)23(4,5)6/h9,11,13-14H,8,10,12H2,1-7H3
InChIKeyVPRXQWLYNVBTDG-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.20
Rot. Bonds7

About 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine

2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (PubChem CID 71290861) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
PubChem CID71290861
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3nccc(C(C)(C)C)n3)ns2)cc1C
InChIInChI=1S/C23H31N5OS/c1-8-28(7)12-10-17-13-16(3)18(14-15(17)2)29-22-26-21(27-30-22)20-24-11-9-19(25-20)23(4,5)6/h9,11,13-14H,8,10,12H2,1-7H3
InChIKeyVPRXQWLYNVBTDG-UHFFFAOYSA-N
XLogP5.20
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (CID 71290861) is 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is CCN(C)CCc1cc(C)c(Oc2nc(-c3nccc(C(C)(C)C)n3)ns2)cc1C.
What is the InChIKey of 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The InChIKey is VPRXQWLYNVBTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-8-28(7)12-10-17-13-16(3)18(14-15(17)2)29-22-26-21(27-30-22)20-24-11-9-19(25-20)23(4,5)6/h9,11,13-14H,8,10,12H2,1-7H3.
What are the key properties of 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine has a molecular weight of 425.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-tert-butylpyrimidin-2-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 71290861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).