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

C22H22FN5O5 — CID 27213748

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C22H22FN5O5/c1-30-16-10-13(11-17(31-2)20(16)32-3)4-9-19(29)33-12-18-26-21(24)28-22(27-18)25-15-7-5-14(23)6-8-15/h4-11H,12H2,1-3H3,(H3,24,25,26,27,28)/b9-4+
InChIKeyQBBNUUWNSYGOPP-RUDMXATFSA-N
MW455.45 g/mol
LogP3.12
Rot. Bonds9

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 27213748) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID27213748
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C22H22FN5O5/c1-30-16-10-13(11-17(31-2)20(16)32-3)4-9-19(29)33-12-18-26-21(24)28-22(27-18)25-15-7-5-14(23)6-8-15/h4-11H,12H2,1-3H3,(H3,24,25,26,27,28)/b9-4+
InChIKeyQBBNUUWNSYGOPP-RUDMXATFSA-N
XLogP3.12
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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-(5-methylfuran-2-yl)prop-2-enoate
CID 27239964
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7631067
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46641448
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-methylcyclopropane-1-carboxylate
CID 47013914
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate
CID 24562668
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794956
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 27911000

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 27213748) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc(OC)c1OC.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is QBBNUUWNSYGOPP-RUDMXATFSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-30-16-10-13(11-17(31-2)20(16)32-3)4-9-19(29)33-12-18-26-21(24)28-22(27-18)25-15-7-5-14(23)6-8-15/h4-11H,12H2,1-3H3,(H3,24,25,26,27,28)/b9-4+.
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 455.45 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 27213748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).