1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid

C9H11IN4O3 — CID 136978434

IUPAC1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11IN4O3/c10-6-7(12-4-13-8(6)15)14-2-1-11-3-5(14)9(16)17/h4-5,11H,1-3H2,(H,16,17)(H,12,13,15)
InChIKeyXLBQXHJXTQEZHI-UHFFFAOYSA-N
MW350.12 g/mol
LogP-0.76
Rot. Bonds2

About 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid

1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid (PubChem CID 136978434) has the molecular formula C9H11IN4O3 and a molecular weight of 350.12 g/mol. Its IUPAC name is 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
PubChem CID136978434
Molecular FormulaC9H11IN4O3
Molecular Weight350.12 g/mol
Exact Mass349.99
IUPAC Name1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11IN4O3/c10-6-7(12-4-13-8(6)15)14-2-1-11-3-5(14)9(16)17/h4-5,11H,1-3H2,(H,16,17)(H,12,13,15)
InChIKeyXLBQXHJXTQEZHI-UHFFFAOYSA-N
XLogP-0.76
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid (CID 136978434) is 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid is O=C(O)C1CNCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid?
The InChIKey is XLBQXHJXTQEZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN4O3/c10-6-7(12-4-13-8(6)15)14-2-1-11-3-5(14)9(16)17/h4-5,11H,1-3H2,(H,16,17)(H,12,13,15).
What are the key properties of 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid?
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid has a molecular weight of 350.12 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 136978434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).