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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Related Compounds

4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 10411813
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414259
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842

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).