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

C21H21FN4O4 — CID 163212187

IUPACmethyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccccc3C(=O)OC)n2)cc1
InChIInChI=1S/C21H21FN4O4/c1-28-11-12-30-15-9-7-14(8-10-15)24-21-23-13-17(22)19(26-21)25-18-6-4-3-5-16(18)20(27)29-2/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyTXZJJYSBZXFYIH-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.91
Rot. Bonds9

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

methyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 163212187) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID163212187
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Namemethyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccccc3C(=O)OC)n2)cc1
InChIInChI=1S/C21H21FN4O4/c1-28-11-12-30-15-9-7-14(8-10-15)24-21-23-13-17(22)19(26-21)25-18-6-4-3-5-16(18)20(27)29-2/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyTXZJJYSBZXFYIH-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 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate (CID 163212187) is methyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate is COCCOc1ccc(Nc2ncc(F)c(Nc3ccccc3C(=O)OC)n2)cc1.
What is the InChIKey of methyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is TXZJJYSBZXFYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-28-11-12-30-15-9-7-14(8-10-15)24-21-23-13-17(22)19(26-21)25-18-6-4-3-5-16(18)20(27)29-2/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of methyl 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[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 2-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 163212187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).