[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate

C20H20FN5O3 — CID 55445003

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H20FN5O3/c1-12-3-9-16(10-4-12)29-13(2)18(27)28-11-17-24-19(22)26-20(25-17)23-15-7-5-14(21)6-8-15/h3-10,13H,11H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyJFKCKJCKKYMBQZ-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.16
Rot. Bonds7

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate (PubChem CID 55445003) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
PubChem CID55445003
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H20FN5O3/c1-12-3-9-16(10-4-12)29-13(2)18(27)28-11-17-24-19(22)26-20(25-17)23-15-7-5-14(21)6-8-15/h3-10,13H,11H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyJFKCKJCKKYMBQZ-UHFFFAOYSA-N
XLogP3.16
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate with MolForge

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Related Compounds

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785
[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 2-(4-methylbenzoyl)benzoate
CID 27012987
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 27248834
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate
CID 27277785
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-methylcyclopropane-1-carboxylate
CID 47013914
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 7631130
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[4-amino-6-(4-propan-2-yloxyanilino)-1,3,5-triazin-2-yl]methanol
CID 175988761
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate (CID 55445003) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate is Cc1ccc(OC(C)C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate?
The InChIKey is JFKCKJCKKYMBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-12-3-9-16(10-4-12)29-13(2)18(27)28-11-17-24-19(22)26-20(25-17)23-15-7-5-14(21)6-8-15/h3-10,13H,11H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate has a molecular weight of 397.41 g/mol, XLogP of 3.16, 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-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate is sourced from PubChem (CID 55445003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).