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

C18H13FN4O4 — CID 70702127

IUPAC2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H13FN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyOFVJQEJBUGCNRT-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.50
Rot. Bonds6

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

2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid (PubChem CID 70702127) has the molecular formula C18H13FN4O4 and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
PubChem CID70702127
Molecular FormulaC18H13FN4O4
Molecular Weight368.32 g/mol
Exact Mass368.09
IUPAC Name2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H13FN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyOFVJQEJBUGCNRT-UHFFFAOYSA-N
XLogP3.50
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid (CID 70702127) is 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OFVJQEJBUGCNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23).
What are the key properties of 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 368.32 g/mol, XLogP of 3.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 70702127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).