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

C21H18FN7O3 — CID 39603103

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESNc1nc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H18FN7O3/c22-13-6-8-14(9-7-13)24-21-26-17(25-20(23)27-21)12-32-19(31)16-10-11-18(30)29(28-16)15-4-2-1-3-5-15/h1-9H,10-12H2,(H3,23,24,25,26,27)
InChIKeyONOSQILLSFRFID-UHFFFAOYSA-N
MW435.42 g/mol
LogP2.56
Rot. Bonds6

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 39603103) has the molecular formula C21H18FN7O3 and a molecular weight of 435.42 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID39603103
Molecular FormulaC21H18FN7O3
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESNc1nc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H18FN7O3/c22-13-6-8-14(9-7-13)24-21-26-17(25-20(23)27-21)12-32-19(31)16-10-11-18(30)29(28-16)15-4-2-1-3-5-15/h1-9H,10-12H2,(H3,23,24,25,26,27)
InChIKeyONOSQILLSFRFID-UHFFFAOYSA-N
XLogP2.56
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 39603103) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is Nc1nc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is ONOSQILLSFRFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O3/c22-13-6-8-14(9-7-13)24-21-26-17(25-20(23)27-21)12-32-19(31)16-10-11-18(30)29(28-16)15-4-2-1-3-5-15/h1-9H,10-12H2,(H3,23,24,25,26,27).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 2.56, 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 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 39603103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).