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

C18H15BrFN5O3 — CID 27263229

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C18H15BrFN5O3/c1-27-12-6-7-14(19)13(8-12)16(26)28-9-15-23-17(21)25-18(24-15)22-11-4-2-10(20)3-5-11/h2-8H,9H2,1H3,(H3,21,22,23,24,25)
InChIKeyZHDRIFODPSCQOA-UHFFFAOYSA-N
MW448.25 g/mol
LogP3.46
Rot. Bonds6

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate (PubChem CID 27263229) has the molecular formula C18H15BrFN5O3 and a molecular weight of 448.25 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate
PubChem CID27263229
Molecular FormulaC18H15BrFN5O3
Molecular Weight448.25 g/mol
Exact Mass447.03
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C18H15BrFN5O3/c1-27-12-6-7-14(19)13(8-12)16(26)28-9-15-23-17(21)25-18(24-15)22-11-4-2-10(20)3-5-11/h2-8H,9H2,1H3,(H3,21,22,23,24,25)
InChIKeyZHDRIFODPSCQOA-UHFFFAOYSA-N
XLogP3.46
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[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 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-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 27911000
[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 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 33067591
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661881
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
[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-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 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681773

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate (CID 27263229) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate?
The InChIKey is ZHDRIFODPSCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O3/c1-27-12-6-7-14(19)13(8-12)16(26)28-9-15-23-17(21)25-18(24-15)22-11-4-2-10(20)3-5-11/h2-8H,9H2,1H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate has a molecular weight of 448.25 g/mol, XLogP of 3.46, 6 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-bromo-5-methoxybenzoate is sourced from PubChem (CID 27263229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).