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

C17H16FN5O2S — CID 9380799

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c(C)s1
InChIInChI=1S/C17H16FN5O2S/c1-9-7-13(10(2)26-9)15(24)25-8-14-21-16(19)23-17(22-14)20-12-5-3-11(18)4-6-12/h3-7H,8H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyDHYNEMXUGQKYAV-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.37
Rot. Bonds5

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate (PubChem CID 9380799) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate
PubChem CID9380799
Molecular FormulaC17H16FN5O2S
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c(C)s1
InChIInChI=1S/C17H16FN5O2S/c1-9-7-13(10(2)26-9)15(24)25-8-14-21-16(19)23-17(22-14)20-12-5-3-11(18)4-6-12/h3-7H,8H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyDHYNEMXUGQKYAV-UHFFFAOYSA-N
XLogP3.37
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.37
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 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate (CID 9380799) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c(C)s1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is DHYNEMXUGQKYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c1-9-7-13(10(2)26-9)15(24)25-8-14-21-16(19)23-17(22-14)20-12-5-3-11(18)4-6-12/h3-7H,8H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.37, 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 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 9380799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).