[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C22H24N6O4 — CID 51518203

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1
InChIInChI=1S/C22H24N6O4/c1-13-6-2-5-9-16(13)24-22-26-17(25-21(23)27-22)12-32-18(29)10-11-28-19(30)14-7-3-4-8-15(14)20(28)31/h2-6,9,14-15H,7-8,10-12H2,1H3,(H3,23,24,25,26,27)/t14-,15-/m1/s1
InChIKeyRMTTWKSDGGLKPL-HUUCEWRRSA-N
MW436.47 g/mol
LogP1.89
Rot. Bonds7

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 51518203) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID51518203
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1
InChIInChI=1S/C22H24N6O4/c1-13-6-2-5-9-16(13)24-22-26-17(25-21(23)27-22)12-32-18(29)10-11-28-19(30)14-7-3-4-8-15(14)20(28)31/h2-6,9,14-15H,7-8,10-12H2,1H3,(H3,23,24,25,26,27)/t14-,15-/m1/s1
InChIKeyRMTTWKSDGGLKPL-HUUCEWRRSA-N
XLogP1.89
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate with MolForge

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Related Compounds

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(3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 51518203) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is RMTTWKSDGGLKPL-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-13-6-2-5-9-16(13)24-22-26-17(25-21(23)27-22)12-32-18(29)10-11-28-19(30)14-7-3-4-8-15(14)20(28)31/h2-6,9,14-15H,7-8,10-12H2,1H3,(H3,23,24,25,26,27)/t14-,15-/m1/s1.
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 436.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 51518203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).