tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate

C16H16ClN5O2 — CID 118979403

IUPACtert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(Nc3ncnc(Cl)n3)cc2c1
InChIInChI=1S/C16H16ClN5O2/c1-16(2,3)24-15(23)22-7-10-4-5-12(6-11(10)8-22)20-14-19-9-18-13(17)21-14/h4-9H,1-3H3,(H,18,19,20,21)
InChIKeyBORNKCYQZFTCCL-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate

tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate (PubChem CID 118979403) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate
PubChem CID118979403
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Nametert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(Nc3ncnc(Cl)n3)cc2c1
InChIInChI=1S/C16H16ClN5O2/c1-16(2,3)24-15(23)22-7-10-4-5-12(6-11(10)8-22)20-14-19-9-18-13(17)21-14/h4-9H,1-3H3,(H,18,19,20,21)
InChIKeyBORNKCYQZFTCCL-UHFFFAOYSA-N
XLogP4.01
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate (CID 118979403) is tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(Nc3ncnc(Cl)n3)cc2c1.
What is the InChIKey of tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate?
The InChIKey is BORNKCYQZFTCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-16(2,3)24-15(23)22-7-10-4-5-12(6-11(10)8-22)20-14-19-9-18-13(17)21-14/h4-9H,1-3H3,(H,18,19,20,21).
What are the key properties of tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate?
tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-chloro-1,3,5-triazin-2-yl)amino]isoindole-2-carboxylate is sourced from PubChem (CID 118979403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).