2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid

C13H12FN3O2 — CID 115485406

IUPAC2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
SMILESCc1cnc(CNc2ccc(C(=O)O)c(F)c2)cn1
InChIInChI=1S/C13H12FN3O2/c1-8-5-16-10(6-15-8)7-17-9-2-3-11(13(18)19)12(14)4-9/h2-6,17H,7H2,1H3,(H,18,19)
InChIKeyRZZGVHMDDMPQSD-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.23
Rot. Bonds4

About 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid

2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid (PubChem CID 115485406) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
PubChem CID115485406
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
SMILESCc1cnc(CNc2ccc(C(=O)O)c(F)c2)cn1
InChIInChI=1S/C13H12FN3O2/c1-8-5-16-10(6-15-8)7-17-9-2-3-11(13(18)19)12(14)4-9/h2-6,17H,7H2,1H3,(H,18,19)
InChIKeyRZZGVHMDDMPQSD-UHFFFAOYSA-N
XLogP2.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
1-[2-amino-5-[(5-methylpyrazin-2-yl)methylamino]phenyl]ethanone
CID 104612748
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 113319755
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 107277746
N-methyl-4-[(5-methylpyrazin-2-yl)methylamino]pyridine-2-carboxamide
CID 62845761
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
CID 114619128
6-methyl-2-[(5-methylpyrazin-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553849
5-chloro-2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 62847042
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid (CID 115485406) is 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid is Cc1cnc(CNc2ccc(C(=O)O)c(F)c2)cn1.
What is the InChIKey of 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid?
The InChIKey is RZZGVHMDDMPQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-8-5-16-10(6-15-8)7-17-9-2-3-11(13(18)19)12(14)4-9/h2-6,17H,7H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid?
2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid has a molecular weight of 261.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 115485406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).