1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide

C23H31BrN4O2 — CID 87283675

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C)cnc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H30N4O2.BrH/c1-13-10-25-17-11-27(21(24)19(17)26-13)12-18(28)14-8-15(22(2,3)4)20(29)16(9-14)23(5,6)7;/h8-10,24,29H,11-12H2,1-7H3;1H/b24-21-;
InChIKeyUJAPAGFVVNOLEE-KKPJOBIBSA-N
MW475.43 g/mol
LogP4.69
Rot. Bonds3

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide (PubChem CID 87283675) has the molecular formula C23H31BrN4O2 and a molecular weight of 475.43 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide
PubChem CID87283675
Molecular FormulaC23H31BrN4O2
Molecular Weight475.43 g/mol
Exact Mass474.16
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C)cnc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H30N4O2.BrH/c1-13-10-25-17-11-27(21(24)19(17)26-13)12-18(28)14-8-15(22(2,3)4)20(29)16(9-14)23(5,6)7;/h8-10,24,29H,11-12H2,1-7H3;1H/b24-21-;
InChIKeyUJAPAGFVVNOLEE-KKPJOBIBSA-N
XLogP4.69
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide (CID 87283675) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2nc(C)cnc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide?
The InChIKey is UJAPAGFVVNOLEE-KKPJOBIBSA-N. The full InChI is InChI=1S/C23H30N4O2.BrH/c1-13-10-25-17-11-27(21(24)19(17)26-13)12-18(28)14-8-15(22(2,3)4)20(29)16(9-14)23(5,6)7;/h8-10,24,29H,11-12H2,1-7H3;1H/b24-21-;.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide has a molecular weight of 475.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 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-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide is sourced from PubChem (CID 87283675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).