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

C15H16Cl2N4O2S — CID 78303549

IUPAC8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCCCl)N2Cc1ccccc1Cl
InChIInChI=1S/C15H16Cl2N4O2S/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-7-6-16)8-9-4-2-3-5-10(9)17/h2-5,11-12H,6-8H2,1H3,(H,19,22,23)
InChIKeyCPWAZRAFOHQLST-UHFFFAOYSA-N
MW387.29 g/mol
LogP2.36
Rot. Bonds4

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

8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78303549) has the molecular formula C15H16Cl2N4O2S and a molecular weight of 387.29 g/mol. Its IUPAC name is 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78303549
Molecular FormulaC15H16Cl2N4O2S
Molecular Weight387.29 g/mol
Exact Mass386.04
IUPAC Name8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCCCl)N2Cc1ccccc1Cl
InChIInChI=1S/C15H16Cl2N4O2S/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-7-6-16)8-9-4-2-3-5-10(9)17/h2-5,11-12H,6-8H2,1H3,(H,19,22,23)
InChIKeyCPWAZRAFOHQLST-UHFFFAOYSA-N
XLogP2.36
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
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
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
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
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
7-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186892

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 78303549) is 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(SCCCl)N2Cc1ccccc1Cl.
What is the InChIKey of 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is CPWAZRAFOHQLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2S/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-7-6-16)8-9-4-2-3-5-10(9)17/h2-5,11-12H,6-8H2,1H3,(H,19,22,23).
What are the key properties of 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 387.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).