N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

C21H24BrN5O3 — CID 156561227

IUPACN-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncncc2OCCBr)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C21H24BrN5O3/c1-13-9-14(17-16(29-8-7-22)11-23-12-25-17)5-6-15(13)10-24-19(28)18-26-20(30-27-18)21(2,3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,24,28)
InChIKeyWGEWMJXECAKWHM-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.84
Rot. Bonds7

About N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 156561227) has the molecular formula C21H24BrN5O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
PubChem CID156561227
Molecular FormulaC21H24BrN5O3
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC NameN-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncncc2OCCBr)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C21H24BrN5O3/c1-13-9-14(17-16(29-8-7-22)11-23-12-25-17)5-6-15(13)10-24-19(28)18-26-20(30-27-18)21(2,3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,24,28)
InChIKeyWGEWMJXECAKWHM-UHFFFAOYSA-N
XLogP3.84
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (CID 156561227) is N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncncc2OCCBr)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is WGEWMJXECAKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O3/c1-13-9-14(17-16(29-8-7-22)11-23-12-25-17)5-6-15(13)10-24-19(28)18-26-20(30-27-18)21(2,3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,24,28).
What are the key properties of N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?
N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 156561227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).