methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate

C20H23ClN6O4 — CID 16806706

IUPACmethyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H23ClN6O4/c1-24-18-17(19(29)23-20(24)30)27(12-16(28)31-2)15(22-18)11-25-6-8-26(9-7-25)14-5-3-4-13(21)10-14/h3-5,10H,6-9,11-12H2,1-2H3,(H,23,29,30)
InChIKeyXVNQFEREGUGYMV-UHFFFAOYSA-N
MW446.90 g/mol
LogP0.57
Rot. Bonds5

About methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate

methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 16806706) has the molecular formula C20H23ClN6O4 and a molecular weight of 446.90 g/mol. Its IUPAC name is methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
PubChem CID16806706
Molecular FormulaC20H23ClN6O4
Molecular Weight446.90 g/mol
Exact Mass446.15
IUPAC Namemethyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H23ClN6O4/c1-24-18-17(19(29)23-20(24)30)27(12-16(28)31-2)15(22-18)11-25-6-8-26(9-7-25)14-5-3-4-13(21)10-14/h3-5,10H,6-9,11-12H2,1-2H3,(H,23,29,30)
InChIKeyXVNQFEREGUGYMV-UHFFFAOYSA-N
XLogP0.57
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 4909127
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3243067
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
CID 4908681
7-[(4-chlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 4902200
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 82018567
8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4902808
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 6485077
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate (CID 16806706) is methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate is COC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is XVNQFEREGUGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O4/c1-24-18-17(19(29)23-20(24)30)27(12-16(28)31-2)15(22-18)11-25-6-8-26(9-7-25)14-5-3-4-13(21)10-14/h3-5,10H,6-9,11-12H2,1-2H3,(H,23,29,30).
What are the key properties of methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate?
methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 446.90 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 16806706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).