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

C22H20N6O4 — CID 42577269

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCc3nc(N)nc(N(C)C)n3)cc2C1=O
InChIInChI=1S/C22H20N6O4/c1-12-6-4-5-7-16(12)28-18(29)14-9-8-13(10-15(14)19(28)30)20(31)32-11-17-24-21(23)26-22(25-17)27(2)3/h4-10H,11H2,1-3H3,(H2,23,24,25,26)
InChIKeyCIXWJBMWCMBKFX-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.99
Rot. Bonds5

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

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42577269) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42577269
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCc3nc(N)nc(N(C)C)n3)cc2C1=O
InChIInChI=1S/C22H20N6O4/c1-12-6-4-5-7-16(12)28-18(29)14-9-8-13(10-15(14)19(28)30)20(31)32-11-17-24-21(23)26-22(25-17)27(2)3/h4-10H,11H2,1-3H3,(H2,23,24,25,26)
InChIKeyCIXWJBMWCMBKFX-UHFFFAOYSA-N
XLogP1.99
TPSA131.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate
CID 41478164
[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8886213
2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187678
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 31047387
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593500
1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1036799
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 42577269) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)OCc3nc(N)nc(N(C)C)n3)cc2C1=O.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is CIXWJBMWCMBKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-12-6-4-5-7-16(12)28-18(29)14-9-8-13(10-15(14)19(28)30)20(31)32-11-17-24-21(23)26-22(25-17)27(2)3/h4-10H,11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42577269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).