5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid

C14H11BrN4O3 — CID 67016287

IUPAC5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid
SMILESCn1cc(Br)nc(Nc2ccc3cn(C(=O)O)cc3c2)c1=O
InChIInChI=1S/C14H11BrN4O3/c1-18-7-11(15)17-12(13(18)20)16-10-3-2-8-5-19(14(21)22)6-9(8)4-10/h2-7H,1H3,(H,16,17)(H,21,22)
InChIKeyVSNHDKWDXPPWKX-UHFFFAOYSA-N
MW363.17 g/mol
LogP2.77
Rot. Bonds2

About 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid

5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid (PubChem CID 67016287) has the molecular formula C14H11BrN4O3 and a molecular weight of 363.17 g/mol. Its IUPAC name is 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid
PubChem CID67016287
Molecular FormulaC14H11BrN4O3
Molecular Weight363.17 g/mol
Exact Mass362.00
IUPAC Name5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid
SMILESCn1cc(Br)nc(Nc2ccc3cn(C(=O)O)cc3c2)c1=O
InChIInChI=1S/C14H11BrN4O3/c1-18-7-11(15)17-12(13(18)20)16-10-3-2-8-5-19(14(21)22)6-9(8)4-10/h2-7H,1H3,(H,16,17)(H,21,22)
InChIKeyVSNHDKWDXPPWKX-UHFFFAOYSA-N
XLogP2.77
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-amino-2H-isoindol-2-yl)ethan-1-one
CID 168376961
2-[4-[(Z)-N'-hydroxycarbamimidoyl]indol-1-yl]acetamide
CID 59214417
Tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate
CID 67016262
5-Aminoisoindole-2-carboxylic acid
CID 67016441
2-{4-[amino(hydroxyimino)methyl]-1H-indol-1-yl}acetamide
CID 72532776
2-[4-[(E)-N'-hydroxycarbamimidoyl]indol-1-yl]acetamide
CID 87293102
(1-Isoindol-2-yl-1-oxopropan-2-yl)carbamic acid
CID 122669533
5-Bromo-1-methyl-3-[(2-methylisoindol-5-yl)amino]pyrazin-2-one
CID 152562561
5-(Cyclopropanecarbonylamino)isoindole-2-carboxylic acid
CID 155164297
5-(Methylamino)isoindole-2-carboxylic acid
CID 155164311
5-(Dimethylamino)isoindole-2-carboxylic acid
CID 155164313
1-(3,4-Dimethylphenyl)-3-{[2-(1H-indol-3-YL)ethyl]amino}-1,2-dihydropyrazin-2-one
CID 20941602

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid?
The IUPAC name of 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid (CID 67016287) is 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid.
What is the SMILES notation for 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid?
The canonical SMILES for 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid is Cn1cc(Br)nc(Nc2ccc3cn(C(=O)O)cc3c2)c1=O.
What is the InChIKey of 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid?
The InChIKey is VSNHDKWDXPPWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O3/c1-18-7-11(15)17-12(13(18)20)16-10-3-2-8-5-19(14(21)22)6-9(8)4-10/h2-7H,1H3,(H,16,17)(H,21,22).
What are the key properties of 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid?
5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid has a molecular weight of 363.17 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid is sourced from PubChem (CID 67016287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).