3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid

C19H16FN3O2 — CID 56767974

IUPAC3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCc1cc(Nc2cccc(C(=O)O)c2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN3O2/c1-2-15-11-17(21-16-5-3-4-13(10-16)19(24)25)23-18(22-15)12-6-8-14(20)9-7-12/h3-11H,2H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyOAWCTBWGDWEKFP-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.29
Rot. Bonds5

About 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid

3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 56767974) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID56767974
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCc1cc(Nc2cccc(C(=O)O)c2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN3O2/c1-2-15-11-17(21-16-5-3-4-13(10-16)19(24)25)23-18(22-15)12-6-8-14(20)9-7-12/h3-11H,2H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyOAWCTBWGDWEKFP-UHFFFAOYSA-N
XLogP4.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767951
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 46331137
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
6-(3-acetylanilino)-N-butan-2-yl-2-phenylpyrimidine-4-carboxamide
CID 112852608
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropanamide
CID 90113055
N-[(4-fluorophenyl)methyl]-3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331192
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82169806
6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82170035
methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265

Frequently Asked Questions

What is the IUPAC name of 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid (CID 56767974) is 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid is CCc1cc(Nc2cccc(C(=O)O)c2)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OAWCTBWGDWEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-2-15-11-17(21-16-5-3-4-13(10-16)19(24)25)23-18(22-15)12-6-8-14(20)9-7-12/h3-11H,2H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 337.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 56767974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).