2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid

C17H13FN4O2 — CID 23647269

IUPAC2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F
InChIInChI=1S/C17H13FN4O2/c18-13-10-19-17(20-11-6-2-1-3-7-11)22-15(13)21-14-9-5-4-8-12(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyHBJUFAHIACMPFY-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.80
Rot. Bonds5

About 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid

2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid (PubChem CID 23647269) has the molecular formula C17H13FN4O2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid
PubChem CID23647269
Molecular FormulaC17H13FN4O2
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC Name2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F
InChIInChI=1S/C17H13FN4O2/c18-13-10-19-17(20-11-6-2-1-3-7-11)22-15(13)21-14-9-5-4-8-12(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyHBJUFAHIACMPFY-UHFFFAOYSA-N
XLogP3.80
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid (CID 23647269) is 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid is O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F.
What is the InChIKey of 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid?
The InChIKey is HBJUFAHIACMPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2/c18-13-10-19-17(20-11-6-2-1-3-7-11)22-15(13)21-14-9-5-4-8-12(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid?
2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid has a molecular weight of 324.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-anilino-5-fluoropyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 23647269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).