ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate

C22H23FN6O3 — CID 18580159

IUPACethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H23FN6O3/c1-2-32-19(30)15-3-7-17(8-4-15)24-20-26-21(25-18-9-5-16(23)6-10-18)28-22(27-20)29-11-13-31-14-12-29/h3-10H,2,11-14H2,1H3,(H2,24,25,26,27,28)
InChIKeyKACRNYZVWHFIDS-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.51
Rot. Bonds7

About ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 18580159) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID18580159
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Nameethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H23FN6O3/c1-2-32-19(30)15-3-7-17(8-4-15)24-20-26-21(25-18-9-5-16(23)6-10-18)28-22(27-20)29-11-13-31-14-12-29/h3-10H,2,11-14H2,1H3,(H2,24,25,26,27,28)
InChIKeyKACRNYZVWHFIDS-UHFFFAOYSA-N
XLogP3.51
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate (CID 18580159) is ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is KACRNYZVWHFIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-2-32-19(30)15-3-7-17(8-4-15)24-20-26-21(25-18-9-5-16(23)6-10-18)28-22(27-20)29-11-13-31-14-12-29/h3-10H,2,11-14H2,1H3,(H2,24,25,26,27,28).
What are the key properties of ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 438.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 18580159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).