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

C19H19N5O2 — CID 2545090

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-12-7-9-14(10-8-12)17(25)26-11-16-22-18(20)24-19(23-16)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyZKDQVRMQYPQVLM-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.17
Rot. Bonds5

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate (PubChem CID 2545090) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
PubChem CID2545090
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-12-7-9-14(10-8-12)17(25)26-11-16-22-18(20)24-19(23-16)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyZKDQVRMQYPQVLM-UHFFFAOYSA-N
XLogP3.17
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate 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-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate (CID 2545090) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate?
The InChIKey is ZKDQVRMQYPQVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-7-9-14(10-8-12)17(25)26-11-16-22-18(20)24-19(23-16)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate has a molecular weight of 349.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 2545090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).