[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

C21H18N6O5 — CID 46641840

IUPAC[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)n1
InChIInChI=1S/C21H18N6O5/c1-27-17(28)12-8-7-11(9-13(12)18(27)29)19(30)32-10-16-24-20(22)26-21(25-16)23-14-5-3-4-6-15(14)31-2/h3-9H,10H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyAFQRCNRXSVBINE-UHFFFAOYSA-N
MW434.41 g/mol
LogP1.79
Rot. Bonds6

About [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 46641840) has the molecular formula C21H18N6O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID46641840
Molecular FormulaC21H18N6O5
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)n1
InChIInChI=1S/C21H18N6O5/c1-27-17(28)12-8-7-11(9-13(12)18(27)29)19(30)32-10-16-24-20(22)26-21(25-16)23-14-5-3-4-6-15(14)31-2/h3-9H,10H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyAFQRCNRXSVBINE-UHFFFAOYSA-N
XLogP1.79
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24523927
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate
CID 9380142
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 27028101
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 27028087
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34786138
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46509712
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl oxolane-2-carboxylate
CID 42921235
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46641448
(5-chloro-2-methoxyphenyl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 27478473

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 46641840) is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is COc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)n1.
What is the InChIKey of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AFQRCNRXSVBINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O5/c1-27-17(28)12-8-7-11(9-13(12)18(27)29)19(30)32-10-16-24-20(22)26-21(25-16)23-14-5-3-4-6-15(14)31-2/h3-9H,10H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 434.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 46641840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).