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

C20H27ClN4O2S — CID 78303543

IUPAC7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl
InChIInChI=1S/C20H27ClN4O2S/c1-3-4-5-6-9-12-28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)13-14-10-7-8-11-15(14)21/h7-8,10-11,16-17H,3-6,9,12-13H2,1-2H3,(H,23,26,27)
InChIKeyBIXPVDLMNYKECD-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.09
Rot. Bonds8

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

7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78303543) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78303543
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl
InChIInChI=1S/C20H27ClN4O2S/c1-3-4-5-6-9-12-28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)13-14-10-7-8-11-15(14)21/h7-8,10-11,16-17H,3-6,9,12-13H2,1-2H3,(H,23,26,27)
InChIKeyBIXPVDLMNYKECD-UHFFFAOYSA-N
XLogP4.09
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78212574
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303853
8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78303761
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
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
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 78303543) is 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione is CCCCCCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is BIXPVDLMNYKECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-3-4-5-6-9-12-28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)13-14-10-7-8-11-15(14)21/h7-8,10-11,16-17H,3-6,9,12-13H2,1-2H3,(H,23,26,27).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 422.98 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).