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

C21H18FN7O2 — CID 46661881

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cnn1-c1ccccc1
InChIInChI=1S/C21H18FN7O2/c1-13-17(11-24-29(13)16-5-3-2-4-6-16)19(30)31-12-18-26-20(23)28-21(27-18)25-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H3,23,25,26,27,28)
InChIKeyMXFJBZVGVVKVEO-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.19
Rot. Bonds6

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 46661881) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID46661881
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cnn1-c1ccccc1
InChIInChI=1S/C21H18FN7O2/c1-13-17(11-24-29(13)16-5-3-2-4-6-16)19(30)31-12-18-26-20(23)28-21(27-18)25-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H3,23,25,26,27,28)
InChIKeyMXFJBZVGVVKVEO-UHFFFAOYSA-N
XLogP3.19
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

[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 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 33067591
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31212460
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 46642179
[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 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 39603103
[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
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate
CID 27263229
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate (CID 46661881) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate is Cc1c(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cnn1-c1ccccc1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is MXFJBZVGVVKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-13-17(11-24-29(13)16-5-3-2-4-6-16)19(30)31-12-18-26-20(23)28-21(27-18)25-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H3,23,25,26,27,28).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 3.19, 6 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 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46661881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).