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

C20H17FN6O3 — CID 46645974

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
SMILESNc1nc(COC(=O)c2ccc3c(c2)CCC(=O)N3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H17FN6O3/c21-13-3-5-14(6-4-13)23-20-26-16(25-19(22)27-20)10-30-18(29)12-1-7-15-11(9-12)2-8-17(28)24-15/h1,3-7,9H,2,8,10H2,(H,24,28)(H3,22,23,25,26,27)
InChIKeyNUZKIAYFHBUJSG-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.58
Rot. Bonds5

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 46645974) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID46645974
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
SMILESNc1nc(COC(=O)c2ccc3c(c2)CCC(=O)N3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H17FN6O3/c21-13-3-5-14(6-4-13)23-20-26-16(25-19(22)27-20)10-30-18(29)12-1-7-15-11(9-12)2-8-17(28)24-15/h1,3-7,9H,2,8,10H2,(H,24,28)(H3,22,23,25,26,27)
InChIKeyNUZKIAYFHBUJSG-UHFFFAOYSA-N
XLogP2.58
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
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-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate (CID 46645974) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate is Nc1nc(COC(=O)c2ccc3c(c2)CCC(=O)N3)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is NUZKIAYFHBUJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c21-13-3-5-14(6-4-13)23-20-26-16(25-19(22)27-20)10-30-18(29)12-1-7-15-11(9-12)2-8-17(28)24-15/h1,3-7,9H,2,8,10H2,(H,24,28)(H3,22,23,25,26,27).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 408.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 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-oxo-3,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 46645974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).