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

C18H13FN4O4 — CID 22060467

IUPAC4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(F)c(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C18H13FN4O4/c19-14-9-20-18(22-13-7-3-11(4-8-13)17(26)27)23-15(14)21-12-5-1-10(2-6-12)16(24)25/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyUBVVRFJNTKOMBY-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.50
Rot. Bonds6

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

4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22060467) has the molecular formula C18H13FN4O4 and a molecular weight of 368.32 g/mol. Its IUPAC name is 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
PubChem CID22060467
Molecular FormulaC18H13FN4O4
Molecular Weight368.32 g/mol
Exact Mass368.09
IUPAC Name4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(F)c(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C18H13FN4O4/c19-14-9-20-18(22-13-7-3-11(4-8-13)17(26)27)23-15(14)21-12-5-1-10(2-6-12)16(24)25/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyUBVVRFJNTKOMBY-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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Related Compounds

5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
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
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 10411813
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
2-N,4-N-bis[4-(dimethylamino)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060718
4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
CID 91929935
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid (CID 22060467) is 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is UBVVRFJNTKOMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O4/c19-14-9-20-18(22-13-7-3-11(4-8-13)17(26)27)23-15(14)21-12-5-1-10(2-6-12)16(24)25/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23).
What are the key properties of 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid?
4-[[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 4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22060467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).