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

C21H18FN7O3S — CID 30656927

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H18FN7O3S/c1-11-16(18(33-2)28-17(24-11)14-4-3-9-31-14)19(30)32-10-15-26-20(23)29-21(27-15)25-13-7-5-12(22)6-8-13/h3-9H,10H2,1-2H3,(H3,23,25,26,27,29)
InChIKeyRDVBZIAKGZKUKQ-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.77
Rot. Bonds7

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 30656927) has the molecular formula C21H18FN7O3S and a molecular weight of 467.49 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID30656927
Molecular FormulaC21H18FN7O3S
Molecular Weight467.49 g/mol
Exact Mass467.12
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H18FN7O3S/c1-11-16(18(33-2)28-17(24-11)14-4-3-9-31-14)19(30)32-10-15-26-20(23)29-21(27-15)25-13-7-5-12(22)6-8-13/h3-9H,10H2,1-2H3,(H3,23,25,26,27,29)
InChIKeyRDVBZIAKGZKUKQ-UHFFFAOYSA-N
XLogP3.77
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 30656927) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CSc1nc(-c2ccco2)nc(C)c1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is RDVBZIAKGZKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O3S/c1-11-16(18(33-2)28-17(24-11)14-4-3-9-31-14)19(30)32-10-15-26-20(23)29-21(27-15)25-13-7-5-12(22)6-8-13/h3-9H,10H2,1-2H3,(H3,23,25,26,27,29).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 30656927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).