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

C20H19ClN4O2S — CID 78379453

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(SC2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClN4O2S/c1-12-3-9-15(10-4-12)28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)11-13-5-7-14(21)8-6-13/h3-10,16-17H,11H2,1-2H3,(H,23,26,27)
InChIKeyMVJSYDPJEUQPAB-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.49
Rot. Bonds3

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

7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione (PubChem CID 78379453) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
PubChem CID78379453
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(SC2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClN4O2S/c1-12-3-9-15(10-4-12)28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)11-13-5-7-14(21)8-6-13/h3-10,16-17H,11H2,1-2H3,(H,23,26,27)
InChIKeyMVJSYDPJEUQPAB-UHFFFAOYSA-N
XLogP3.49
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-chlorophenyl)methyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303522
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589687
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 78295879
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327782
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78303761
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione (CID 78379453) is 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione is Cc1ccc(SC2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MVJSYDPJEUQPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-12-3-9-15(10-4-12)28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)11-13-5-7-14(21)8-6-13/h3-10,16-17H,11H2,1-2H3,(H,23,26,27).
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione has a molecular weight of 414.92 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78379453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).