[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate

C19H16FN5O3 — CID 55601687

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
SMILESNc1nc(COC(=O)c2ccc3c(c2)CCO3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN5O3/c20-13-2-4-14(5-3-13)22-19-24-16(23-18(21)25-19)10-28-17(26)12-1-6-15-11(9-12)7-8-27-15/h1-6,9H,7-8,10H2,(H3,21,22,23,24,25)
InChIKeyXSZVYZAFSFMOOM-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.63
Rot. Bonds5

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 55601687) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID55601687
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
SMILESNc1nc(COC(=O)c2ccc3c(c2)CCO3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN5O3/c20-13-2-4-14(5-3-13)22-19-24-16(23-18(21)25-19)10-28-17(26)12-1-6-15-11(9-12)7-8-27-15/h1-6,9H,7-8,10H2,(H3,21,22,23,24,25)
InChIKeyXSZVYZAFSFMOOM-UHFFFAOYSA-N
XLogP2.63
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[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 3,5-dimethoxy-4-methylbenzoate
CID 39604945
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16572263
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405
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-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 27028187
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-methylcyclopropane-1-carboxylate
CID 47013914
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 39603103
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 27001960
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
[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-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30656927

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate (CID 55601687) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate is Nc1nc(COC(=O)c2ccc3c(c2)CCO3)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is XSZVYZAFSFMOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3/c20-13-2-4-14(5-3-13)22-19-24-16(23-18(21)25-19)10-28-17(26)12-1-6-15-11(9-12)7-8-27-15/h1-6,9H,7-8,10H2,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 381.37 g/mol, XLogP of 2.63, 5 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 2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 55601687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).