3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid

C9H13N5O3 — CID 83114653

IUPAC3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid
SMILESNC(=O)NCCNc1nccc(C(=O)O)c1N
InChIInChI=1S/C9H13N5O3/c10-6-5(8(15)16)1-2-12-7(6)13-3-4-14-9(11)17/h1-2H,3-4,10H2,(H,12,13)(H,15,16)(H3,11,14,17)
InChIKeyRHODZKRSIIGRGV-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.56
Rot. Bonds5

About 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid

3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid (PubChem CID 83114653) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid
PubChem CID83114653
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid
SMILESNC(=O)NCCNc1nccc(C(=O)O)c1N
InChIInChI=1S/C9H13N5O3/c10-6-5(8(15)16)1-2-12-7(6)13-3-4-14-9(11)17/h1-2H,3-4,10H2,(H,12,13)(H,15,16)(H3,11,14,17)
InChIKeyRHODZKRSIIGRGV-UHFFFAOYSA-N
XLogP-0.56
TPSA143.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid (CID 83114653) is 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid is NC(=O)NCCNc1nccc(C(=O)O)c1N.
What is the InChIKey of 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid?
The InChIKey is RHODZKRSIIGRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-6-5(8(15)16)1-2-12-7(6)13-3-4-14-9(11)17/h1-2H,3-4,10H2,(H,12,13)(H,15,16)(H3,11,14,17).
What are the key properties of 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid?
3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -0.56, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 83114653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).