(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

C23H22N6O4 — CID 27549295

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1nc(N)nc(Nc3ccccc3)n1)C2=O
InChIInChI=1S/C23H22N6O4/c1-14-9-10-16-17(12-14)21(32)29(20(16)31)11-5-8-19(30)33-13-18-26-22(24)28-23(27-18)25-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H3,24,25,26,27,28)
InChIKeyZJQSQHAVKFUZJY-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.63
Rot. Bonds8

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 27549295) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID27549295
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1nc(N)nc(Nc3ccccc3)n1)C2=O
InChIInChI=1S/C23H22N6O4/c1-14-9-10-16-17(12-14)21(32)29(20(16)31)11-5-8-19(30)33-13-18-26-22(24)28-23(27-18)25-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H3,24,25,26,27,28)
InChIKeyZJQSQHAVKFUZJY-UHFFFAOYSA-N
XLogP2.63
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (CID 27549295) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1nc(N)nc(Nc3ccccc3)n1)C2=O.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is ZJQSQHAVKFUZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-14-9-10-16-17(12-14)21(32)29(20(16)31)11-5-8-19(30)33-13-18-26-22(24)28-23(27-18)25-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H3,24,25,26,27,28).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 446.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 27549295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).