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

C20H20FN5O4 — CID 39604945

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc(OC)c1C
InChIInChI=1S/C20H20FN5O4/c1-11-15(28-2)8-12(9-16(11)29-3)18(27)30-10-17-24-19(22)26-20(25-17)23-14-6-4-13(21)5-7-14/h4-9H,10H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyZCFGIWPHYYZIMN-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.02
Rot. Bonds7

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate (PubChem CID 39604945) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
PubChem CID39604945
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc(OC)c1C
InChIInChI=1S/C20H20FN5O4/c1-11-15(28-2)8-12(9-16(11)29-3)18(27)30-10-17-24-19(22)26-20(25-17)23-14-6-4-13(21)5-7-14/h4-9H,10H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyZCFGIWPHYYZIMN-UHFFFAOYSA-N
XLogP3.02
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 27001960
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate
CID 27263229
[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 4-(trifluoromethoxy)benzoate
CID 27277785
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
[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-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 2,4-dimethylquinoline-3-carboxylate
CID 46642179
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601687
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 27213652

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate (CID 39604945) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate is COc1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc(OC)c1C.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate?
The InChIKey is ZCFGIWPHYYZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-11-15(28-2)8-12(9-16(11)29-3)18(27)30-10-17-24-19(22)26-20(25-17)23-14-6-4-13(21)5-7-14/h4-9H,10H2,1-3H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate has a molecular weight of 413.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate is sourced from PubChem (CID 39604945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).