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

C16H14FN5O3 — CID 17420405

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)o1
InChIInChI=1S/C16H14FN5O3/c1-9-2-7-12(25-9)14(23)24-8-13-20-15(18)22-16(21-13)19-11-5-3-10(17)4-6-11/h2-7H,8H2,1H3,(H3,18,19,20,21,22)
InChIKeyWOYNDJNHYRNNTI-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.59
Rot. Bonds5

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate (PubChem CID 17420405) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
PubChem CID17420405
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)o1
InChIInChI=1S/C16H14FN5O3/c1-9-2-7-12(25-9)14(23)24-8-13-20-15(18)22-16(21-13)19-11-5-3-10(17)4-6-11/h2-7H,8H2,1H3,(H3,18,19,20,21,22)
InChIKeyWOYNDJNHYRNNTI-UHFFFAOYSA-N
XLogP2.59
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate (CID 17420405) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)o1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate?
The InChIKey is WOYNDJNHYRNNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3/c1-9-2-7-12(25-9)14(23)24-8-13-20-15(18)22-16(21-13)19-11-5-3-10(17)4-6-11/h2-7H,8H2,1H3,(H3,18,19,20,21,22).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate has a molecular weight of 343.32 g/mol, XLogP of 2.59, 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 5-methylfuran-2-carboxylate is sourced from PubChem (CID 17420405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).