4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid

C13H11N5O2 — CID 15108255

IUPAC4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1cnc(N)c(C#N)n1
InChIInChI=1S/C13H11N5O2/c1-18(9-4-2-8(3-5-9)13(19)20)11-7-16-12(15)10(6-14)17-11/h2-5,7H,1H3,(H2,15,16)(H,19,20)
InChIKeyNFLNVRMSSGRVKA-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.40
Rot. Bonds3

About 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid

4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid (PubChem CID 15108255) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid
PubChem CID15108255
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1cnc(N)c(C#N)n1
InChIInChI=1S/C13H11N5O2/c1-18(9-4-2-8(3-5-9)13(19)20)11-7-16-12(15)10(6-14)17-11/h2-5,7H,1H3,(H2,15,16)(H,19,20)
InChIKeyNFLNVRMSSGRVKA-UHFFFAOYSA-N
XLogP1.40
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid?
The IUPAC name of 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid (CID 15108255) is 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)c1cnc(N)c(C#N)n1.
What is the InChIKey of 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid?
The InChIKey is NFLNVRMSSGRVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-18(9-4-2-8(3-5-9)13(19)20)11-7-16-12(15)10(6-14)17-11/h2-5,7H,1H3,(H2,15,16)(H,19,20).
What are the key properties of 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid?
4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid is sourced from PubChem (CID 15108255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).