4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid

C13H12FN3O2 — CID 114002149

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
SMILESCc1cc(C)nc(Nc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C13H12FN3O2/c1-7-5-8(2)16-13(15-7)17-9-3-4-10(12(18)19)11(14)6-9/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyQUKHNCMRCZHHAT-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.67
Rot. Bonds3

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid

4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid (PubChem CID 114002149) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
PubChem CID114002149
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
SMILESCc1cc(C)nc(Nc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C13H12FN3O2/c1-7-5-8(2)16-13(15-7)17-9-3-4-10(12(18)19)11(14)6-9/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyQUKHNCMRCZHHAT-UHFFFAOYSA-N
XLogP2.67
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 107793279
2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 107793335
2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 107793354
4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
CID 107793441
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
lithium;2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid;hydride
CID 173083328
[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321909
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 113319865
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
CID 108807939

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid (CID 114002149) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid is Cc1cc(C)nc(Nc2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid?
The InChIKey is QUKHNCMRCZHHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-7-5-8(2)16-13(15-7)17-9-3-4-10(12(18)19)11(14)6-9/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid has a molecular weight of 261.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 114002149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).