4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid

C19H19ClN6O6 — CID 22029776

IUPAC4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)O)CC1)n2-c1ccccc1Cl
InChIInChI=1S/C19H19ClN6O6/c1-32-13(27)10-25-15-14(16(28)22-18(25)29)26(12-5-3-2-4-11(12)20)17(21-15)23-6-8-24(9-7-23)19(30)31/h2-5H,6-10H2,1H3,(H,30,31)(H,22,28,29)
InChIKeyKWNNCCFKJJUMHG-UHFFFAOYSA-N
MW462.85 g/mol
LogP0.50
Rot. Bonds4

About 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid

4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid (PubChem CID 22029776) has the molecular formula C19H19ClN6O6 and a molecular weight of 462.85 g/mol. Its IUPAC name is 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid
PubChem CID22029776
Molecular FormulaC19H19ClN6O6
Molecular Weight462.85 g/mol
Exact Mass462.11
IUPAC Name4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)O)CC1)n2-c1ccccc1Cl
InChIInChI=1S/C19H19ClN6O6/c1-32-13(27)10-25-15-14(16(28)22-18(25)29)26(12-5-3-2-4-11(12)20)17(21-15)23-6-8-24(9-7-23)19(30)31/h2-5H,6-10H2,1H3,(H,30,31)(H,22,28,29)
InChIKeyKWNNCCFKJJUMHG-UHFFFAOYSA-N
XLogP0.50
TPSA142.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.85
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

Kmup 1
CID 10453764
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635
7-hydroxy-1,3-dimethyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 3141408
8-[4-(3-Chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
8-[4-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 663089
3-(2,4-Dichloro-phenyl)-8-ethyl-1-methyl-7-(1-propyl-butyl)-3,7-dihydro-purine-2,6-dione
CID 10127304
3-(2,4-Dichloro-phenyl)-8-ethyl-7-(1-methoxymethyl-butyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10202622
1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4352333
8-Anilino-7-(3-chloro-2-butenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 5769119
7-(2-Ethoxy-ethyl)-1,3-dimethyl-8-(4-phenyl-piperazin-1-yl)-3,7-dihydro-purine-2,6-dione
CID 650833
7-(2-Methoxy-ethyl)-1,3-dimethyl-8-(4-phenyl-piperazin-1-ylmethyl)-3,7-dihydro-purine-2,6-dione
CID 651403
7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
CID 665966

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid (CID 22029776) is 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid is COC(=O)Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)O)CC1)n2-c1ccccc1Cl.
What is the InChIKey of 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid?
The InChIKey is KWNNCCFKJJUMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O6/c1-32-13(27)10-25-15-14(16(28)22-18(25)29)26(12-5-3-2-4-11(12)20)17(21-15)23-6-8-24(9-7-23)19(30)31/h2-5H,6-10H2,1H3,(H,30,31)(H,22,28,29).
What are the key properties of 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid?
4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid has a molecular weight of 462.85 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22029776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).