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

C20H18FN5O2 — CID 7669879

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccc(F)c2)n1
InChIInChI=1S/C20H18FN5O2/c1-13-5-2-3-8-16(13)23-20-25-17(24-19(22)26-20)12-28-18(27)10-9-14-6-4-7-15(21)11-14/h2-11H,12H2,1H3,(H3,22,23,24,25,26)/b10-9+
InChIKeyINJXZSOCZUFCEM-MDZDMXLPSA-N
MW379.40 g/mol
LogP3.40
Rot. Bonds6

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 7669879) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID7669879
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccc(F)c2)n1
InChIInChI=1S/C20H18FN5O2/c1-13-5-2-3-8-16(13)23-20-25-17(24-19(22)26-20)12-28-18(27)10-9-14-6-4-7-15(21)11-14/h2-11H,12H2,1H3,(H3,22,23,24,25,26)/b10-9+
InChIKeyINJXZSOCZUFCEM-MDZDMXLPSA-N
XLogP3.40
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-but-2-enoate
CID 7663688
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate
CID 71954066
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7631067
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-methylphenoxy)acetate
CID 7754352
6-[(3-fluoroanilino)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8001525
[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-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4793369
[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-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7274834

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate (CID 7669879) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccc(F)c2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is INJXZSOCZUFCEM-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-13-5-2-3-8-16(13)23-20-25-17(24-19(22)26-20)12-28-18(27)10-9-14-6-4-7-15(21)11-14/h2-11H,12H2,1H3,(H3,22,23,24,25,26)/b10-9+.
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 379.40 g/mol, XLogP of 3.40, 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 (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7669879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).