1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide

C26H34BrN3O2 — CID 126476351

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide
SMILESBr.CC(C)(C)c1cc(C(=O)CN2C3=NCCCN3c3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H33N3O2.BrH/c1-25(2,3)18-14-17(15-19(23(18)31)26(4,5)6)22(30)16-29-21-11-8-7-10-20(21)28-13-9-12-27-24(28)29;/h7-8,10-11,14-15,31H,9,12-13,16H2,1-6H3;1H
InChIKeyJEJQYROFUXCAAC-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.83
Rot. Bonds3

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide (PubChem CID 126476351) has the molecular formula C26H34BrN3O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide
PubChem CID126476351
Molecular FormulaC26H34BrN3O2
Molecular Weight500.48 g/mol
Exact Mass499.18
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide
SMILESBr.CC(C)(C)c1cc(C(=O)CN2C3=NCCCN3c3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H33N3O2.BrH/c1-25(2,3)18-14-17(15-19(23(18)31)26(4,5)6)22(30)16-29-21-11-8-7-10-20(21)28-13-9-12-27-24(28)29;/h7-8,10-11,14-15,31H,9,12-13,16H2,1-6H3;1H
InChIKeyJEJQYROFUXCAAC-UHFFFAOYSA-N
XLogP5.83
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide (CID 126476351) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide is Br.CC(C)(C)c1cc(C(=O)CN2C3=NCCCN3c3ccccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide?
The InChIKey is JEJQYROFUXCAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2.BrH/c1-25(2,3)18-14-17(15-19(23(18)31)26(4,5)6)22(30)16-29-21-11-8-7-10-20(21)28-13-9-12-27-24(28)29;/h7-8,10-11,14-15,31H,9,12-13,16H2,1-6H3;1H.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide has a molecular weight of 500.48 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide is sourced from PubChem (CID 126476351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).