2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid

C13H12FN3O3 — CID 107793250

IUPAC2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCOc1ncnc(Nc2ccc(C(=O)O)c(F)c2)c1C
InChIInChI=1S/C13H12FN3O3/c1-7-11(15-6-16-12(7)20-2)17-8-3-4-9(13(18)19)10(14)5-8/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyVSIWAFRDIGPORD-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.37
Rot. Bonds4

About 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid

2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 107793250) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID107793250
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCOc1ncnc(Nc2ccc(C(=O)O)c(F)c2)c1C
InChIInChI=1S/C13H12FN3O3/c1-7-11(15-6-16-12(7)20-2)17-8-3-4-9(13(18)19)10(14)5-8/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyVSIWAFRDIGPORD-UHFFFAOYSA-N
XLogP2.37
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
CID 107793322
4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 66326762
4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-fluorobenzoic acid
CID 107793480
2-fluoro-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)benzoic acid
CID 107793542
N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine
CID 66324701
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
CID 107793252
2-fluoro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
CID 107793344
4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
CID 115148840
4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 107793279
4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid
CID 107793302
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid (CID 107793250) is 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid is COc1ncnc(Nc2ccc(C(=O)O)c(F)c2)c1C.
What is the InChIKey of 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is VSIWAFRDIGPORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-7-11(15-6-16-12(7)20-2)17-8-3-4-9(13(18)19)10(14)5-8/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid?
2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 277.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 107793250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).