tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate

C71H56ClN21O10 — CID 159181080

IUPACtert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1noc(-c2cc(-c3cccc(C#N)c3)ncn2)n1.COC(=O)c1cc(-c2cccc(C#N)c2)ncn1.COC(=O)c1cc(Cl)ncn1.N#Cc1cccc(-c2cc(-c3nc(C4CCCN4C#N)no3)ncn2)c1.N#Cc1cccc(-c2cc(C(=O)O)ncn2)c1
InChIInChI=1S/C22H22N6O3.C18H13N7O.C13H9N3O2.C12H7N3O2.C6H5ClN2O2/c1-22(2,3)30-21(29)28-9-5-8-18(28)19-26-20(31-27-19)17-11-16(24-13-25-17)15-7-4-6-14(10-15)12-23;19-9-12-3-1-4-13(7-12)14-8-15(22-11-21-14)18-23-17(24-26-18)16-5-2-6-25(16)10-20;1-18-13(17)12-6-11(15-8-16-12)10-4-2-3-9(5-10)7-14;13-6-8-2-1-3-9(4-8)10-5-11(12(16)17)15-7-14-10;1-11-6(10)4-2-5(7)9-3-8-4/h4,6-7,10-11,13,18H,5,8-9H2,1-3H3;1,3-4,7-8,11,16H,2,5-6H2;2-6,8H,1H3;1-5,7H,(H,16,17);2-3H,1H3
InChIKeyKMXAEBKNJAXVSW-UHFFFAOYSA-N
MW1398.82 g/mol
LogP11.25
Rot. Bonds11

About tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate

tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate (PubChem CID 159181080) has the molecular formula C71H56ClN21O10 and a molecular weight of 1398.82 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate
PubChem CID159181080
Molecular FormulaC71H56ClN21O10
Molecular Weight1398.82 g/mol
Exact Mass1397.42
IUPAC Nametert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1noc(-c2cc(-c3cccc(C#N)c3)ncn2)n1.COC(=O)c1cc(-c2cccc(C#N)c2)ncn1.COC(=O)c1cc(Cl)ncn1.N#Cc1cccc(-c2cc(-c3nc(C4CCCN4C#N)no3)ncn2)c1.N#Cc1cccc(-c2cc(C(=O)O)ncn2)c1
InChIInChI=1S/C22H22N6O3.C18H13N7O.C13H9N3O2.C12H7N3O2.C6H5ClN2O2/c1-22(2,3)30-21(29)28-9-5-8-18(28)19-26-20(31-27-19)17-11-16(24-13-25-17)15-7-4-6-14(10-15)12-23;19-9-12-3-1-4-13(7-12)14-8-15(22-11-21-14)18-23-17(24-26-18)16-5-2-6-25(16)10-20;1-18-13(17)12-6-11(15-8-16-12)10-4-2-3-9(5-10)7-14;13-6-8-2-1-3-9(4-8)10-5-11(12(16)17)15-7-14-10;1-11-6(10)4-2-5(7)9-3-8-4/h4,6-7,10-11,13,18H,5,8-9H2,1-3H3;1,3-4,7-8,11,16H,2,5-6H2;2-6,8H,1H3;1-5,7H,(H,16,17);2-3H,1H3
InChIKeyKMXAEBKNJAXVSW-UHFFFAOYSA-N
XLogP11.25
TPSA448.37 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.82
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 159167100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate (CID 159181080) is tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1noc(-c2cc(-c3cccc(C#N)c3)ncn2)n1.COC(=O)c1cc(-c2cccc(C#N)c2)ncn1.COC(=O)c1cc(Cl)ncn1.N#Cc1cccc(-c2cc(-c3nc(C4CCCN4C#N)no3)ncn2)c1.N#Cc1cccc(-c2cc(C(=O)O)ncn2)c1.
What is the InChIKey of tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate?
The InChIKey is KMXAEBKNJAXVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3.C18H13N7O.C13H9N3O2.C12H7N3O2.C6H5ClN2O2/c1-22(2,3)30-21(29)28-9-5-8-18(28)19-26-20(31-27-19)17-11-16(24-13-25-17)15-7-4-6-14(10-15)12-23;19-9-12-3-1-4-13(7-12)14-8-15(22-11-21-14)18-23-17(24-26-18)16-5-2-6-25(16)10-20;1-18-13(17)12-6-11(15-8-16-12)10-4-2-3-9(5-10)7-14;13-6-8-2-1-3-9(4-8)10-5-11(12(16)17)15-7-14-10;1-11-6(10)4-2-5(7)9-3-8-4/h4,6-7,10-11,13,18H,5,8-9H2,1-3H3;1,3-4,7-8,11,16H,2,5-6H2;2-6,8H,1H3;1-5,7H,(H,16,17);2-3H,1H3.
What are the key properties of tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate?
tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate has a molecular weight of 1398.82 g/mol, XLogP of 11.25, 11 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 159181080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).