5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid

C13H11N3O4 — CID 81440039

IUPAC5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
SMILESNc1cc(C(=O)O)cnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4/c14-9-3-7(13(17)18)5-15-12(9)16-8-1-2-10-11(4-8)20-6-19-10/h1-5H,6,14H2,(H,15,16)(H,17,18)
InChIKeyTZRDUUTZHADDCL-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.83
Rot. Bonds3

About 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid

5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid (PubChem CID 81440039) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
PubChem CID81440039
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
SMILESNc1cc(C(=O)O)cnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4/c14-9-3-7(13(17)18)5-15-12(9)16-8-1-2-10-11(4-8)20-6-19-10/h1-5H,6,14H2,(H,15,16)(H,17,18)
InChIKeyTZRDUUTZHADDCL-UHFFFAOYSA-N
XLogP1.83
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
5-amino-6-(3-bromo-4-fluoroanilino)pyridine-3-carboxylic acid
CID 113452425
5-amino-6-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 81439977
1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
CID 96667508
4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
CID 80759767
N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22542161
5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxylic acid
CID 114405280
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542150
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 79915694
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
5-amino-6-(2-cyanoanilino)pyridine-3-carboxylic acid
CID 81440129

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid (CID 81440039) is 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid is Nc1cc(C(=O)O)cnc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid?
The InChIKey is TZRDUUTZHADDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c14-9-3-7(13(17)18)5-15-12(9)16-8-1-2-10-11(4-8)20-6-19-10/h1-5H,6,14H2,(H,15,16)(H,17,18).
What are the key properties of 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid?
5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 81440039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).