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

C22H23N5O5 — CID 46641448

IUPAC[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccc(OC)c2OC)n1
InChIInChI=1S/C22H23N5O5/c1-29-16-9-5-4-8-15(16)24-22-26-18(25-21(23)27-22)13-32-19(28)12-11-14-7-6-10-17(30-2)20(14)31-3/h4-12H,13H2,1-3H3,(H3,23,24,25,26,27)/b12-11+
InChIKeyFGCKANAGKGMGMF-VAWYXSNFSA-N
MW437.46 g/mol
LogP2.98
Rot. Bonds9

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

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 46641448) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID46641448
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccc(OC)c2OC)n1
InChIInChI=1S/C22H23N5O5/c1-29-16-9-5-4-8-15(16)24-22-26-18(25-21(23)27-22)13-32-19(28)12-11-14-7-6-10-17(30-2)20(14)31-3/h4-12H,13H2,1-3H3,(H3,23,24,25,26,27)/b12-11+
InChIKeyFGCKANAGKGMGMF-VAWYXSNFSA-N
XLogP2.98
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[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-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46509712
[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-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 27028087
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7669879
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate
CID 9380142
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34786138
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate
CID 71954066
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl oxolane-2-carboxylate
CID 42921235
ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46684948
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24523927

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 46641448) is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccc(OC)c2OC)n1.
What is the InChIKey of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FGCKANAGKGMGMF-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-29-16-9-5-4-8-15(16)24-22-26-18(25-21(23)27-22)13-32-19(28)12-11-14-7-6-10-17(30-2)20(14)31-3/h4-12H,13H2,1-3H3,(H3,23,24,25,26,27)/b12-11+.
What are the key properties of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 437.46 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46641448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).