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

C17H14N6O4 — CID 7593228

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
SMILESNc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14N6O4/c18-16-20-14(21-17(22-16)19-12-4-2-1-3-5-12)10-27-15(24)11-6-8-13(9-7-11)23(25)26/h1-9H,10H2,(H3,18,19,20,21,22)
InChIKeyRRRDZFQRNJTKHL-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.46
Rot. Bonds6

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate (PubChem CID 7593228) has the molecular formula C17H14N6O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
PubChem CID7593228
Molecular FormulaC17H14N6O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
SMILESNc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14N6O4/c18-16-20-14(21-17(22-16)19-12-4-2-1-3-5-12)10-27-15(24)11-6-8-13(9-7-11)23(25)26/h1-9H,10H2,(H3,18,19,20,21,22)
InChIKeyRRRDZFQRNJTKHL-UHFFFAOYSA-N
XLogP2.46
TPSA146.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrobenzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate (CID 7593228) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate is Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate?
The InChIKey is RRRDZFQRNJTKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4/c18-16-20-14(21-17(22-16)19-12-4-2-1-3-5-12)10-27-15(24)11-6-8-13(9-7-11)23(25)26/h1-9H,10H2,(H3,18,19,20,21,22).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate has a molecular weight of 366.34 g/mol, XLogP of 2.46, 6 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-nitrobenzoate is sourced from PubChem (CID 7593228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).