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

C14H15N3O2 — CID 62845546

IUPAC4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
SMILESCc1cnc(CNCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C14H15N3O2/c1-10-6-17-13(9-16-10)8-15-7-11-2-4-12(5-3-11)14(18)19/h2-6,9,15H,7-8H2,1H3,(H,18,19)
InChIKeyYCJKDYIJCPRMNF-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.77
Rot. Bonds5

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

4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid (PubChem CID 62845546) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
PubChem CID62845546
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
SMILESCc1cnc(CNCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C14H15N3O2/c1-10-6-17-13(9-16-10)8-15-7-11-2-4-12(5-3-11)14(18)19/h2-6,9,15H,7-8H2,1H3,(H,18,19)
InChIKeyYCJKDYIJCPRMNF-UHFFFAOYSA-N
XLogP1.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid (CID 62845546) is 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid is Cc1cnc(CNCc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is YCJKDYIJCPRMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-6-17-13(9-16-10)8-15-7-11-2-4-12(5-3-11)14(18)19/h2-6,9,15H,7-8H2,1H3,(H,18,19).
What are the key properties of 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid?
4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 62845546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).