tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate

C18H21BrN4O3 — CID 58044192

IUPACtert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCn1cc(Br)nc(Nc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c1=O
InChIInChI=1S/C18H21BrN4O3/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/h5-7,10H,8-9H2,1-4H3,(H,20,21)
InChIKeyNXWGYHRTCNAXDU-UHFFFAOYSA-N
MW421.30 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58044192) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID58044192
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Nametert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCn1cc(Br)nc(Nc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c1=O
InChIInChI=1S/C18H21BrN4O3/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/h5-7,10H,8-9H2,1-4H3,(H,20,21)
InChIKeyNXWGYHRTCNAXDU-UHFFFAOYSA-N
XLogP3.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate
CID 67016262
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
5-bromo-1-methyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
CID 66610082
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162424738
tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 121375568
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 177238886
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59333839
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate (CID 58044192) is tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate is Cn1cc(Br)nc(Nc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c1=O.
What is the InChIKey of tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is NXWGYHRTCNAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/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/h5-7,10H,8-9H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 421.30 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58044192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).