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

C9H13N5O3 — CID 136978435

IUPAC1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
SMILESNc1c(N2CCNCC2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N5O3/c10-6-7(12-4-13-8(6)15)14-2-1-11-3-5(14)9(16)17/h4-5,11H,1-3,10H2,(H,16,17)(H,12,13,15)
InChIKeyWKKFRKBYRXEMAK-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.79
Rot. Bonds2

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

1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid (PubChem CID 136978435) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
PubChem CID136978435
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
SMILESNc1c(N2CCNCC2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N5O3/c10-6-7(12-4-13-8(6)15)14-2-1-11-3-5(14)9(16)17/h4-5,11H,1-3,10H2,(H,16,17)(H,12,13,15)
InChIKeyWKKFRKBYRXEMAK-UHFFFAOYSA-N
XLogP-1.79
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid (CID 136978435) is 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid is Nc1c(N2CCNCC2C(=O)O)nc[nH]c1=O.
What is the InChIKey of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid?
The InChIKey is WKKFRKBYRXEMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-6-7(12-4-13-8(6)15)14-2-1-11-3-5(14)9(16)17/h4-5,11H,1-3,10H2,(H,16,17)(H,12,13,15).
What are the key properties of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid?
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -1.79, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 136978435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).