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

C17H19N5O2 — CID 71954066

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C17H19N5O2/c1-3-4-5-10-15(23)24-11-14-20-16(18)22-17(21-14)19-13-9-7-6-8-12(13)2/h3-10H,11H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyLPMRBLLQQZUTKX-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.68
Rot. Bonds6

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate (PubChem CID 71954066) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate
PubChem CID71954066
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C17H19N5O2/c1-3-4-5-10-15(23)24-11-14-20-16(18)22-17(21-14)19-13-9-7-6-8-12(13)2/h3-10H,11H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyLPMRBLLQQZUTKX-UHFFFAOYSA-N
XLogP2.68
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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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 hexa-2,4-dienoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate (CID 71954066) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate is CC=CC=CC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate?
The InChIKey is LPMRBLLQQZUTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-3-4-5-10-15(23)24-11-14-20-16(18)22-17(21-14)19-13-9-7-6-8-12(13)2/h3-10H,11H2,1-2H3,(H3,18,19,20,21,22).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate has a molecular weight of 325.37 g/mol, XLogP of 2.68, 6 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 hexa-2,4-dienoate is sourced from PubChem (CID 71954066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).