methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate

C21H20FN5O3 — CID 1259830

IUPACmethyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C21H20FN5O3/c1-29-18(28)14-4-10-17(11-5-14)30-21-25-19(23-16-8-6-15(22)7-9-16)24-20(26-21)27-12-2-3-13-27/h4-11H,2-3,12-13H2,1H3,(H,23,24,25,26)
InChIKeyKDTSOEVRGCIWHE-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.93
Rot. Bonds6

About methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate

methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 1259830) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID1259830
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Namemethyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C21H20FN5O3/c1-29-18(28)14-4-10-17(11-5-14)30-21-25-19(23-16-8-6-15(22)7-9-16)24-20(26-21)27-12-2-3-13-27/h4-11H,2-3,12-13H2,1H3,(H,23,24,25,26)
InChIKeyKDTSOEVRGCIWHE-UHFFFAOYSA-N
XLogP3.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate (CID 1259830) is methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is KDTSOEVRGCIWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-29-18(28)14-4-10-17(11-5-14)30-21-25-19(23-16-8-6-15(22)7-9-16)24-20(26-21)27-12-2-3-13-27/h4-11H,2-3,12-13H2,1H3,(H,23,24,25,26).
What are the key properties of methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 409.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 1259830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).