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

C13H11N5O2 — CID 854015

IUPAC4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoic acid
SMILESN#Cc1nc(CNc2ccc(C(=O)O)cc2)cnc1N
InChIInChI=1S/C13H11N5O2/c14-5-11-12(15)17-7-10(18-11)6-16-9-3-1-8(2-4-9)13(19)20/h1-4,7,16H,6H2,(H2,15,17)(H,19,20)
InChIKeyKTQXGFMQHZQJBP-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.24
Rot. Bonds4

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

4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoic acid (PubChem CID 854015) 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 CID854015
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoic acid
SMILESN#Cc1nc(CNc2ccc(C(=O)O)cc2)cnc1N
InChIInChI=1S/C13H11N5O2/c14-5-11-12(15)17-7-10(18-11)6-16-9-3-1-8(2-4-9)13(19)20/h1-4,7,16H,6H2,(H2,15,17)(H,19,20)
InChIKeyKTQXGFMQHZQJBP-UHFFFAOYSA-N
XLogP1.24
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.24
H-Bond Donors ≤ 53
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 854015) 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 N#Cc1nc(CNc2ccc(C(=O)O)cc2)cnc1N.
What is the InChIKey of 4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoic acid?
The InChIKey is KTQXGFMQHZQJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-5-11-12(15)17-7-10(18-11)6-16-9-3-1-8(2-4-9)13(19)20/h1-4,7,16H,6H2,(H2,15,17)(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 1.24, 4 rotatable bonds, 3 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 854015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).