2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid

C17H13FN4O2 — CID 70702147

IUPAC2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C17H13FN4O2/c18-12-6-2-4-8-14(12)20-15-9-10-19-17(22-15)21-13-7-3-1-5-11(13)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyZUTMQXWVTIJHLY-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.80
Rot. Bonds5

About 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid

2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 70702147) has the molecular formula C17H13FN4O2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID70702147
Molecular FormulaC17H13FN4O2
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC Name2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C17H13FN4O2/c18-12-6-2-4-8-14(12)20-15-9-10-19-17(22-15)21-13-7-3-1-5-11(13)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyZUTMQXWVTIJHLY-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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Related Compounds

2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 71501712
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194788
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 21204484
2-N-(3-bromophenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903448
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 80761249
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903458

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid (CID 70702147) is 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1nccc(Nc2ccccc2F)n1.
What is the InChIKey of 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is ZUTMQXWVTIJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2/c18-12-6-2-4-8-14(12)20-15-9-10-19-17(22-15)21-13-7-3-1-5-11(13)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid?
2-[[4-(2-fluoroanilino)pyrimidin-2-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-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 70702147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).