8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione

C14H12Cl2N4O3 — CID 135269161

IUPAC8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione
SMILESCCn1c(=O)n(O)c(=O)c2c1nc(Cl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C14H12Cl2N4O3/c1-2-18-11-10(12(21)20(23)14(18)22)19(13(16)17-11)7-8-3-5-9(15)6-4-8/h3-6,23H,2,7H2,1H3
InChIKeyFBCZNRMKQSCMMB-UHFFFAOYSA-N
MW355.18 g/mol
LogP1.97
Rot. Bonds3

About 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione

8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione (PubChem CID 135269161) has the molecular formula C14H12Cl2N4O3 and a molecular weight of 355.18 g/mol. Its IUPAC name is 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione
PubChem CID135269161
Molecular FormulaC14H12Cl2N4O3
Molecular Weight355.18 g/mol
Exact Mass354.03
IUPAC Name8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione
SMILESCCn1c(=O)n(O)c(=O)c2c1nc(Cl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C14H12Cl2N4O3/c1-2-18-11-10(12(21)20(23)14(18)22)19(13(16)17-11)7-8-3-5-9(15)6-4-8/h3-6,23H,2,7H2,1H3
InChIKeyFBCZNRMKQSCMMB-UHFFFAOYSA-N
XLogP1.97
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione
CID 123505460
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 10647347
8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402484
2,6-dichloro-3-ethylquinazolin-4-one
CID 114692904
7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
CID 149164903
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione?
The IUPAC name of 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione (CID 135269161) is 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione?
The canonical SMILES for 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione is CCn1c(=O)n(O)c(=O)c2c1nc(Cl)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione?
The InChIKey is FBCZNRMKQSCMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O3/c1-2-18-11-10(12(21)20(23)14(18)22)19(13(16)17-11)7-8-3-5-9(15)6-4-8/h3-6,23H,2,7H2,1H3.
What are the key properties of 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione?
8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione has a molecular weight of 355.18 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione is sourced from PubChem (CID 135269161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).