ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate

C22H26Cl2N6O4 — CID 4896053

IUPACethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H26Cl2N6O4/c1-4-34-22(33)29-9-7-28(8-10-29)13-17-25-19-18(20(31)27(3)21(32)26(19)2)30(17)12-14-5-6-15(23)16(24)11-14/h5-6,11H,4,7-10,12-13H2,1-3H3
InChIKeyUOLSDDYJIYIRHY-UHFFFAOYSA-N
MW509.39 g/mol
LogP2.06
Rot. Bonds5

About ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 4896053) has the molecular formula C22H26Cl2N6O4 and a molecular weight of 509.39 g/mol. Its IUPAC name is ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
PubChem CID4896053
Molecular FormulaC22H26Cl2N6O4
Molecular Weight509.39 g/mol
Exact Mass508.14
IUPAC Nameethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H26Cl2N6O4/c1-4-34-22(33)29-9-7-28(8-10-29)13-17-25-19-18(20(31)27(3)21(32)26(19)2)30(17)12-14-5-6-15(23)16(24)11-14/h5-6,11H,4,7-10,12-13H2,1-3H3
InChIKeyUOLSDDYJIYIRHY-UHFFFAOYSA-N
XLogP2.06
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4892342
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
CID 17071827
4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
CID 121370462
ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 4894490
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
CID 4901472
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate (CID 4896053) is ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is UOLSDDYJIYIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O4/c1-4-34-22(33)29-9-7-28(8-10-29)13-17-25-19-18(20(31)27(3)21(32)26(19)2)30(17)12-14-5-6-15(23)16(24)11-14/h5-6,11H,4,7-10,12-13H2,1-3H3.
What are the key properties of ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 509.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 4896053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).