3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid

C20H19FN4O4 — CID 59174663

IUPAC3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H19FN4O4/c1-28-9-10-29-16-7-5-14(6-8-16)24-20-22-12-17(21)18(25-20)23-15-4-2-3-13(11-15)19(26)27/h2-8,11-12H,9-10H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyYMHJVUZICSUDTO-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.83
Rot. Bonds9

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

3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 59174663) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID59174663
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H19FN4O4/c1-28-9-10-29-16-7-5-14(6-8-16)24-20-22-12-17(21)18(25-20)23-15-4-2-3-13(11-15)19(26)27/h2-8,11-12H,9-10H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyYMHJVUZICSUDTO-UHFFFAOYSA-N
XLogP3.83
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid (CID 59174663) is 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YMHJVUZICSUDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-28-9-10-29-16-7-5-14(6-8-16)24-20-22-12-17(21)18(25-20)23-15-4-2-3-13(11-15)19(26)27/h2-8,11-12H,9-10H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid?
3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 398.39 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 59174663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).