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

C21H25ClN6O4 — CID 17071827

IUPACethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN6O4/c1-4-32-21(31)27-11-9-26(10-12-27)19-23-17-16(18(29)25(3)20(30)24(17)2)28(19)13-14-7-5-6-8-15(14)22/h5-8H,4,9-13H2,1-3H3
InChIKeyNUKYGSMWBJDJGF-UHFFFAOYSA-N
MW460.92 g/mol
LogP1.41
Rot. Bonds4

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

ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate (PubChem CID 17071827) has the molecular formula C21H25ClN6O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
PubChem CID17071827
Molecular FormulaC21H25ClN6O4
Molecular Weight460.92 g/mol
Exact Mass460.16
IUPAC Nameethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN6O4/c1-4-32-21(31)27-11-9-26(10-12-27)19-23-17-16(18(29)25(3)20(30)24(17)2)28(19)13-14-7-5-6-8-15(14)22/h5-8H,4,9-13H2,1-3H3
InChIKeyNUKYGSMWBJDJGF-UHFFFAOYSA-N
XLogP1.41
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 17071885
ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 17071837
4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
CID 121370462
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 4896053
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072053
8-(4-benzoylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate (CID 17071827) is ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The InChIKey is NUKYGSMWBJDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O4/c1-4-32-21(31)27-11-9-26(10-12-27)19-23-17-16(18(29)25(3)20(30)24(17)2)28(19)13-14-7-5-6-8-15(14)22/h5-8H,4,9-13H2,1-3H3.
What are the key properties of ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate has a molecular weight of 460.92 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 17071827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).