1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid

C11H13N5O2 — CID 112755982

IUPAC1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
SMILESCc1ncc(C#N)c(N2CCNCC2C(=O)O)n1
InChIInChI=1S/C11H13N5O2/c1-7-14-5-8(4-12)10(15-7)16-3-2-13-6-9(16)11(17)18/h5,9,13H,2-3,6H2,1H3,(H,17,18)
InChIKeyAEYCGRVODUZIBC-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.48
Rot. Bonds2

About 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid

1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid (PubChem CID 112755982) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
PubChem CID112755982
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
SMILESCc1ncc(C#N)c(N2CCNCC2C(=O)O)n1
InChIInChI=1S/C11H13N5O2/c1-7-14-5-8(4-12)10(15-7)16-3-2-13-6-9(16)11(17)18/h5,9,13H,2-3,6H2,1H3,(H,17,18)
InChIKeyAEYCGRVODUZIBC-UHFFFAOYSA-N
XLogP-0.48
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid (CID 112755982) is 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid is Cc1ncc(C#N)c(N2CCNCC2C(=O)O)n1.
What is the InChIKey of 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid?
The InChIKey is AEYCGRVODUZIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7-14-5-8(4-12)10(15-7)16-3-2-13-6-9(16)11(17)18/h5,9,13H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid?
1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid has a molecular weight of 247.26 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 112755982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).