2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid

C18H19ClN6O4 — CID 22029835

IUPAC2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(CC(=O)O)c1=O
InChIInChI=1S/C18H19ClN6O4/c1-22-16(28)14-15(24(18(22)29)10-13(26)27)21-17(23-8-6-20-7-9-23)25(14)12-5-3-2-4-11(12)19/h2-5,20H,6-10H2,1H3,(H,26,27)
InChIKeyARBOLBSIZQKOIM-UHFFFAOYSA-N
MW418.84 g/mol
LogP0.03
Rot. Bonds4

About 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid

2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid (PubChem CID 22029835) has the molecular formula C18H19ClN6O4 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
PubChem CID22029835
Molecular FormulaC18H19ClN6O4
Molecular Weight418.84 g/mol
Exact Mass418.12
IUPAC Name2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(CC(=O)O)c1=O
InChIInChI=1S/C18H19ClN6O4/c1-22-16(28)14-15(24(18(22)29)10-13(26)27)21-17(23-8-6-20-7-9-23)25(14)12-5-3-2-4-11(12)19/h2-5,20H,6-10H2,1H3,(H,26,27)
InChIKeyARBOLBSIZQKOIM-UHFFFAOYSA-N
XLogP0.03
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid?
The IUPAC name of 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid (CID 22029835) is 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid?
The canonical SMILES for 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid is Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid?
The InChIKey is ARBOLBSIZQKOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O4/c1-22-16(28)14-15(24(18(22)29)10-13(26)27)21-17(23-8-6-20-7-9-23)25(14)12-5-3-2-4-11(12)19/h2-5,20H,6-10H2,1H3,(H,26,27).
What are the key properties of 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid?
2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid has a molecular weight of 418.84 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid is sourced from PubChem (CID 22029835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).