tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate

C17H17F3N6O5S — CID 165395293

IUPACtert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2nc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)no2)=NC1
InChIInChI=1S/C17H17F3N6O5S/c1-16(2,3)30-15(27)26-6-5-9(21-8-26)13-24-12(25-31-13)10-7-11(17(18,19)20)23-14(22-10)32(4,28)29/h5-7H,8H2,1-4H3
InChIKeyYIRRWDGVFCUWOO-UHFFFAOYSA-N
MW474.42 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate

tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate (PubChem CID 165395293) has the molecular formula C17H17F3N6O5S and a molecular weight of 474.42 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate
PubChem CID165395293
Molecular FormulaC17H17F3N6O5S
Molecular Weight474.42 g/mol
Exact Mass474.09
IUPAC Nametert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2nc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)no2)=NC1
InChIInChI=1S/C17H17F3N6O5S/c1-16(2,3)30-15(27)26-6-5-9(21-8-26)13-24-12(25-31-13)10-7-11(17(18,19)20)23-14(22-10)32(4,28)29/h5-7H,8H2,1-4H3
InChIKeyYIRRWDGVFCUWOO-UHFFFAOYSA-N
XLogP2.46
TPSA140.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate (CID 165395293) is tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2nc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)no2)=NC1.
What is the InChIKey of tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate?
The InChIKey is YIRRWDGVFCUWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O5S/c1-16(2,3)30-15(27)26-6-5-9(21-8-26)13-24-12(25-31-13)10-7-11(17(18,19)20)23-14(22-10)32(4,28)29/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate?
tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate has a molecular weight of 474.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 165395293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).