3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine

C163H244BrClN32O — CID 157394311

IUPAC3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine
SMILESCC(C)(C)c1ccccn1.CC(C)(C)c1cncc(Br)c1.CC(C)(C)c1cncc(C#N)n1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncc(Cl)cn1.CC(C)(C)c1ncccn1.CCc1cnc(C(C)(C)C)nc1.Cc1c[n+]([O-])c(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C10H16N2.3C10H15N.C9H12BrN.C9H11N3.C9H14N2O.7C9H14N2.C9H13N.C8H11ClN2.2C8H12N2/c1-5-8-6-11-9(12-7-8)10(2,3)4;3*1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)8-6-11-5-7(4-10)12-8;1-7-6-11(12)8(5-10-7)9(2,3)4;2*1-7-5-11-8(6-10-7)9(2,3)4;5*1-7-5-10-8(11-6-7)9(2,3)4;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-10-4-6(9)5-11-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7/h6-7H,5H2,1-4H3;3*5-7H,1-4H3;4-6H,1-3H3;5-6H,1-3H3;5-6H,1-4H3;7*5-6H,1-4H3;4-7H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3
InChIKeyBMJRQAJWABLWEC-UHFFFAOYSA-N
MW2783.32 g/mol
LogP39.44
Rot. Bonds1

About 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine

3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine (PubChem CID 157394311) has the molecular formula C163H244BrClN32O and a molecular weight of 2783.32 g/mol. Its IUPAC name is 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine.

Molecular Properties

Compound Name3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine
PubChem CID157394311
Molecular FormulaC163H244BrClN32O
Molecular Weight2783.32 g/mol
Exact Mass2779.89
IUPAC Name3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine
SMILESCC(C)(C)c1ccccn1.CC(C)(C)c1cncc(Br)c1.CC(C)(C)c1cncc(C#N)n1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncc(Cl)cn1.CC(C)(C)c1ncccn1.CCc1cnc(C(C)(C)C)nc1.Cc1c[n+]([O-])c(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C10H16N2.3C10H15N.C9H12BrN.C9H11N3.C9H14N2O.7C9H14N2.C9H13N.C8H11ClN2.2C8H12N2/c1-5-8-6-11-9(12-7-8)10(2,3)4;3*1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)8-6-11-5-7(4-10)12-8;1-7-6-11(12)8(5-10-7)9(2,3)4;2*1-7-5-11-8(6-10-7)9(2,3)4;5*1-7-5-10-8(11-6-7)9(2,3)4;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-10-4-6(9)5-11-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7/h6-7H,5H2,1-4H3;3*5-7H,1-4H3;4-6H,1-3H3;5-6H,1-3H3;5-6H,1-4H3;7*5-6H,1-4H3;4-7H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3
InChIKeyBMJRQAJWABLWEC-UHFFFAOYSA-N
XLogP39.44
TPSA437.43 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds1
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002783.32
LogP ≤ 539.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine?
The IUPAC name of 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine (CID 157394311) is 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine.
What is the SMILES notation for 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine?
The canonical SMILES for 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine is CC(C)(C)c1ccccn1.CC(C)(C)c1cncc(Br)c1.CC(C)(C)c1cncc(C#N)n1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncc(Cl)cn1.CC(C)(C)c1ncccn1.CCc1cnc(C(C)(C)C)nc1.Cc1c[n+]([O-])c(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.
What is the InChIKey of 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine?
The InChIKey is BMJRQAJWABLWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2.3C10H15N.C9H12BrN.C9H11N3.C9H14N2O.7C9H14N2.C9H13N.C8H11ClN2.2C8H12N2/c1-5-8-6-11-9(12-7-8)10(2,3)4;3*1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)8-6-11-5-7(4-10)12-8;1-7-6-11(12)8(5-10-7)9(2,3)4;2*1-7-5-11-8(6-10-7)9(2,3)4;5*1-7-5-10-8(11-6-7)9(2,3)4;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-10-4-6(9)5-11-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7/h6-7H,5H2,1-4H3;3*5-7H,1-4H3;4-6H,1-3H3;5-6H,1-3H3;5-6H,1-4H3;7*5-6H,1-4H3;4-7H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3.
What are the key properties of 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine?
3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine has a molecular weight of 2783.32 g/mol, XLogP of 39.44, 1 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butylpyridine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-5-ethylpyrimidine;2-tert-butyl-5-methyl-1-oxidopyrazin-1-ium;bis(2-tert-butyl-5-methylpyrazine);tris(2-tert-butyl-5-methylpyridine);pentakis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyrazine;6-tert-butylpyrazine-2-carbonitrile;2-tert-butylpyridine;2-tert-butylpyrimidine is sourced from PubChem (CID 157394311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).