7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione

C16H19ClN4O3S — CID 78333165

IUPAC7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl
InChIInChI=1S/C16H19ClN4O3S/c1-20-13-12(14(22)19-15(20)23)21(16(18-13)25-8-7-24-2)9-10-5-3-4-6-11(10)17/h3-6,12-13H,7-9H2,1-2H3,(H,19,22,23)
InChIKeyMTCUOYQUZOGZQG-UHFFFAOYSA-N
MW382.87 g/mol
LogP1.77
Rot. Bonds5

About 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78333165) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78333165
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl
InChIInChI=1S/C16H19ClN4O3S/c1-20-13-12(14(22)19-15(20)23)21(16(18-13)25-8-7-24-2)9-10-5-3-4-6-11(10)17/h3-6,12-13H,7-9H2,1-2H3,(H,19,22,23)
InChIKeyMTCUOYQUZOGZQG-UHFFFAOYSA-N
XLogP1.77
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303543
ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78212574
8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304348
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78212588
8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 78304634
7-(2-methoxyethyl)-3-methyl-8-(naphthalen-1-ylmethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78375153
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78214752
7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78214776
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78212541

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78333165) is 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione is COCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MTCUOYQUZOGZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-20-13-12(14(22)19-15(20)23)21(16(18-13)25-8-7-24-2)9-10-5-3-4-6-11(10)17/h3-6,12-13H,7-9H2,1-2H3,(H,19,22,23).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 382.87 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78333165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).