4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid

C9H12ClN5O2 — CID 118063077

IUPAC4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESNc1nc(Cl)cc(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C9H12ClN5O2/c10-6-5-7(13-8(11)12-6)14-1-3-15(4-2-14)9(16)17/h5H,1-4H2,(H,16,17)(H2,11,12,13)
InChIKeyPEOFPIFIGBJECA-UHFFFAOYSA-N
MW257.68 g/mol
LogP0.51
Rot. Bonds1

About 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid

4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 118063077) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
PubChem CID118063077
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESNc1nc(Cl)cc(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C9H12ClN5O2/c10-6-5-7(13-8(11)12-6)14-1-3-15(4-2-14)9(16)17/h5H,1-4H2,(H,16,17)(H2,11,12,13)
InChIKeyPEOFPIFIGBJECA-UHFFFAOYSA-N
XLogP0.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid (CID 118063077) is 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid is Nc1nc(Cl)cc(N2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is PEOFPIFIGBJECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c10-6-5-7(13-8(11)12-6)14-1-3-15(4-2-14)9(16)17/h5H,1-4H2,(H,16,17)(H2,11,12,13).
What are the key properties of 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid?
4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 257.68 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 118063077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).