tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate

C18H19BrN4O3 — CID 67016262

IUPACtert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate
SMILESCn1cc(Br)nc(Nc2ccc3cn(C(=O)OC(C)(C)C)cc3c2)c1=O
InChIInChI=1S/C18H19BrN4O3/c1-18(2,3)26-17(25)23-8-11-5-6-13(7-12(11)9-23)20-15-16(24)22(4)10-14(19)21-15/h5-10H,1-4H3,(H,20,21)
InChIKeyZMLICHFZEDGNSN-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate

tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate (PubChem CID 67016262) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate
PubChem CID67016262
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC Nametert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate
SMILESCn1cc(Br)nc(Nc2ccc3cn(C(=O)OC(C)(C)C)cc3c2)c1=O
InChIInChI=1S/C18H19BrN4O3/c1-18(2,3)26-17(25)23-8-11-5-6-13(7-12(11)9-23)20-15-16(24)22(4)10-14(19)21-15/h5-10H,1-4H3,(H,20,21)
InChIKeyZMLICHFZEDGNSN-UHFFFAOYSA-N
XLogP4.02
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate (CID 67016262) is tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate is Cn1cc(Br)nc(Nc2ccc3cn(C(=O)OC(C)(C)C)cc3c2)c1=O.
What is the InChIKey of tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate?
The InChIKey is ZMLICHFZEDGNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c1-18(2,3)26-17(25)23-8-11-5-6-13(7-12(11)9-23)20-15-16(24)22(4)10-14(19)21-15/h5-10H,1-4H3,(H,20,21).
What are the key properties of tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate?
tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate has a molecular weight of 419.28 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate is sourced from PubChem (CID 67016262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).