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

C20H14FN5O4 — CID 40763101

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
SMILESNc1nc(COC(=O)c2cc(=O)c3ccccc3o2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H14FN5O4/c21-11-5-7-12(8-6-11)23-20-25-17(24-19(22)26-20)10-29-18(28)16-9-14(27)13-3-1-2-4-15(13)30-16/h1-9H,10H2,(H3,22,23,24,25,26)
InChIKeyAKFRDYMOROHXPO-UHFFFAOYSA-N
MW407.36 g/mol
LogP2.80
Rot. Bonds5

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate (PubChem CID 40763101) has the molecular formula C20H14FN5O4 and a molecular weight of 407.36 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
PubChem CID40763101
Molecular FormulaC20H14FN5O4
Molecular Weight407.36 g/mol
Exact Mass407.10
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
SMILESNc1nc(COC(=O)c2cc(=O)c3ccccc3o2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H14FN5O4/c21-11-5-7-12(8-6-11)23-20-25-17(24-19(22)26-20)10-29-18(28)16-9-14(27)13-3-1-2-4-15(13)30-16/h1-9H,10H2,(H3,22,23,24,25,26)
InChIKeyAKFRDYMOROHXPO-UHFFFAOYSA-N
XLogP2.80
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.80
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 4-oxochromene-2-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate (CID 40763101) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate is Nc1nc(COC(=O)c2cc(=O)c3ccccc3o2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate?
The InChIKey is AKFRDYMOROHXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O4/c21-11-5-7-12(8-6-11)23-20-25-17(24-19(22)26-20)10-29-18(28)16-9-14(27)13-3-1-2-4-15(13)30-16/h1-9H,10H2,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate has a molecular weight of 407.36 g/mol, XLogP of 2.80, 5 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 4-oxochromene-2-carboxylate is sourced from PubChem (CID 40763101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).