methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate

C21H21FN4O4 — CID 59174372

IUPACmethyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C21H21FN4O4/c1-28-10-11-30-17-8-6-15(7-9-17)25-21-23-13-18(22)19(26-21)24-16-5-3-4-14(12-16)20(27)29-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyWUYPGWRMHWUNFZ-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.91
Rot. Bonds9

About methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate

methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 59174372) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID59174372
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Namemethyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C21H21FN4O4/c1-28-10-11-30-17-8-6-15(7-9-17)25-21-23-13-18(22)19(26-21)24-16-5-3-4-14(12-16)20(27)29-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyWUYPGWRMHWUNFZ-UHFFFAOYSA-N
XLogP3.91
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate (CID 59174372) is methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)OC)c3)n2)cc1.
What is the InChIKey of methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is WUYPGWRMHWUNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-28-10-11-30-17-8-6-15(7-9-17)25-21-23-13-18(22)19(26-21)24-16-5-3-4-14(12-16)20(27)29-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 412.42 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 59174372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).