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

C18H13FN4O5 — CID 90489143

IUPAC5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1
InChIInChI=1S/C18H13FN4O5/c19-13-8-20-18(22-11-5-6-14(24)12(7-11)17(27)28)23-15(13)21-10-3-1-9(2-4-10)16(25)26/h1-8,24H,(H,25,26)(H,27,28)(H2,20,21,22,23)
InChIKeyPHIFHAMNDTVZOH-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.20
Rot. Bonds6

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

5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid (PubChem CID 90489143) has the molecular formula C18H13FN4O5 and a molecular weight of 384.32 g/mol. Its IUPAC name is 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
PubChem CID90489143
Molecular FormulaC18H13FN4O5
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Name5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1
InChIInChI=1S/C18H13FN4O5/c19-13-8-20-18(22-11-5-6-14(24)12(7-11)17(27)28)23-15(13)21-10-3-1-9(2-4-10)16(25)26/h1-8,24H,(H,25,26)(H,27,28)(H2,20,21,22,23)
InChIKeyPHIFHAMNDTVZOH-UHFFFAOYSA-N
XLogP3.20
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid (CID 90489143) is 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1.
What is the InChIKey of 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is PHIFHAMNDTVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O5/c19-13-8-20-18(22-11-5-6-14(24)12(7-11)17(27)28)23-15(13)21-10-3-1-9(2-4-10)16(25)26/h1-8,24H,(H,25,26)(H,27,28)(H2,20,21,22,23).
What are the key properties of 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid?
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 384.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 90489143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).