ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

C23H29ClN6O4 — CID 4894490

IUPACethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H29ClN6O4/c1-5-34-19(31)14-30-18(25-21-20(30)22(32)27(4)23(33)26(21)3)13-28-8-10-29(11-9-28)17-12-16(24)7-6-15(17)2/h6-7,12H,5,8-11,13-14H2,1-4H3
InChIKeyQAIKJNBCDPPHML-UHFFFAOYSA-N
MW488.98 g/mol
LogP1.28
Rot. Bonds6

About ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 4894490) has the molecular formula C23H29ClN6O4 and a molecular weight of 488.98 g/mol. Its IUPAC name is ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
PubChem CID4894490
Molecular FormulaC23H29ClN6O4
Molecular Weight488.98 g/mol
Exact Mass488.19
IUPAC Nameethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H29ClN6O4/c1-5-34-19(31)14-30-18(25-21-20(30)22(32)27(4)23(33)26(21)3)13-28-8-10-29(11-9-28)17-12-16(24)7-6-15(17)2/h6-7,12H,5,8-11,13-14H2,1-4H3
InChIKeyQAIKJNBCDPPHML-UHFFFAOYSA-N
XLogP1.28
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate with MolForge

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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
ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 7219674
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 4896053
8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4902808
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287
7-ethyl-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 2987688
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4113164
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (CID 4894490) is ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is CCOC(=O)Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is QAIKJNBCDPPHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O4/c1-5-34-19(31)14-30-18(25-21-20(30)22(32)27(4)23(33)26(21)3)13-28-8-10-29(11-9-28)17-12-16(24)7-6-15(17)2/h6-7,12H,5,8-11,13-14H2,1-4H3.
What are the key properties of ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 488.98 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 4894490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).