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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Related Compounds

N-[5-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)indol-4-yl]methyl]-3-oxopyrazin-2-yl]propanamide
CID 68302953
tert-butyl (2R)-2-({[5-methyl-4-(2-{[(3-methyl-1H-indol-5-yl)methyl]amino}-2-oxoethyl)-3-oxo-3,4-dihydro-2-pyrazinyl]amino}methyl)-1-pyrrolidinecarboxylate
CID 59900555
tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 59900584
5-[(6-Bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylic acid
CID 67016287
tert-Butyl 5-amino-2H-isoindole-2-carboxylate
CID 67016542
Tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate
CID 68753681
tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 88973436
Tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate
CID 118979403
Tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate
CID 138619216
tert-butyl N-[2-(4-ethylindol-1-yl)ethyl]carbamate
CID 144082103
tert-butyl N-[2-(4-methylindol-1-yl)ethyl]carbamate;molecular hydrogen
CID 144082166
tert-butyl N-[2-(4-methylindol-1-yl)ethyl]carbamate
CID 144082167

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).