3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid

C17H12FN3O2 — CID 154791909

IUPAC3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C17H12FN3O2/c18-14-5-1-3-11(7-14)13-9-19-17(20-10-13)21-15-6-2-4-12(8-15)16(22)23/h1-10H,(H,22,23)(H,19,20,21)
InChIKeyQKLWYFZMEMBHFA-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.72
Rot. Bonds4

About 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 154791909) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID154791909
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C17H12FN3O2/c18-14-5-1-3-11(7-14)13-9-19-17(20-10-13)21-15-6-2-4-12(8-15)16(22)23/h1-10H,(H,22,23)(H,19,20,21)
InChIKeyQKLWYFZMEMBHFA-UHFFFAOYSA-N
XLogP3.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-propylbenzamide
CID 50826628
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(1-phenylcyclopropyl)benzamide
CID 164589652
N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 164589476
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 164589472
3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 50826567
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50826704
N-(2,3-dihydro-1H-indol-5-yl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 164589962
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
2-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid
CID 116975230
N-[(2R)-butan-2-yl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 93070931
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid (CID 154791909) is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1.
What is the InChIKey of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is QKLWYFZMEMBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c18-14-5-1-3-11(7-14)13-9-19-17(20-10-13)21-15-6-2-4-12(8-15)16(22)23/h1-10H,(H,22,23)(H,19,20,21).
What are the key properties of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid?
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 309.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 154791909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).