[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate

C21H21N5O3 — CID 7631067

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)c1
InChIInChI=1S/C21H21N5O3/c1-14-6-9-16(10-7-14)23-21-25-18(24-20(22)26-21)13-29-19(27)11-8-15-4-3-5-17(12-15)28-2/h3-12H,13H2,1-2H3,(H3,22,23,24,25,26)/b11-8+
InChIKeyOVZZDHCQIKOYAG-DHZHZOJOSA-N
MW391.43 g/mol
LogP3.27
Rot. Bonds7

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7631067) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7631067
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)c1
InChIInChI=1S/C21H21N5O3/c1-14-6-9-16(10-7-14)23-21-25-18(24-20(22)26-21)13-29-19(27)11-8-15-4-3-5-17(12-15)28-2/h3-12H,13H2,1-2H3,(H3,22,23,24,25,26)/b11-8+
InChIKeyOVZZDHCQIKOYAG-DHZHZOJOSA-N
XLogP3.27
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 27213652
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 27213748
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7669879
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7631826
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 28579583
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 27239964
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 7631067) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)c1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is OVZZDHCQIKOYAG-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-6-9-16(10-7-14)23-21-25-18(24-20(22)26-21)13-29-19(27)11-8-15-4-3-5-17(12-15)28-2/h3-12H,13H2,1-2H3,(H3,22,23,24,25,26)/b11-8+.
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7631067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).