[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate

C18H16N6O4 — CID 26733807

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H16N6O4/c1-11-2-6-13(7-3-11)20-18-22-15(21-17(19)23-18)10-28-16(25)12-4-8-14(9-5-12)24(26)27/h2-9H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeyIDSSFQDSCXOLBJ-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.77
Rot. Bonds6

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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate (PubChem CID 26733807) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate
PubChem CID26733807
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H16N6O4/c1-11-2-6-13(7-3-11)20-18-22-15(21-17(19)23-18)10-28-16(25)12-4-8-14(9-5-12)24(26)27/h2-9H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeyIDSSFQDSCXOLBJ-UHFFFAOYSA-N
XLogP2.77
TPSA146.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.77
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'}

Analyze [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate (CID 26733807) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate is Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate?
The InChIKey is IDSSFQDSCXOLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-11-2-6-13(7-3-11)20-18-22-15(21-17(19)23-18)10-28-16(25)12-4-8-14(9-5-12)24(26)27/h2-9H,10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate has a molecular weight of 380.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 26733807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).