7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

C17H15Cl2N7O2S — CID 1276493

IUPAC7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
SMILESCn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N7O2S/c1-23-8-20-22-16(23)29-15-21-13-12(14(27)25(3)17(28)24(13)2)26(15)7-9-4-5-10(18)6-11(9)19/h4-6,8H,7H2,1-3H3
InChIKeyXYVUWYIEPVXINL-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.07
Rot. Bonds4

About 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione (PubChem CID 1276493) has the molecular formula C17H15Cl2N7O2S and a molecular weight of 452.33 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
PubChem CID1276493
Molecular FormulaC17H15Cl2N7O2S
Molecular Weight452.33 g/mol
Exact Mass451.04
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
SMILESCn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N7O2S/c1-23-8-20-22-16(23)29-15-21-13-12(14(27)25(3)17(28)24(13)2)26(15)7-9-4-5-10(18)6-11(9)19/h4-6,8H,7H2,1-3H3
InChIKeyXYVUWYIEPVXINL-UHFFFAOYSA-N
XLogP2.07
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione with MolForge

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Related Compounds

7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
CID 4031847
6-[(2,4-dichlorophenyl)methyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484988
8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3926441
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
(4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790319
8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 6958535
8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16619021
3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
CID 3957895
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione (CID 1276493) is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione is Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The InChIKey is XYVUWYIEPVXINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N7O2S/c1-23-8-20-22-16(23)29-15-21-13-12(14(27)25(3)17(28)24(13)2)26(15)7-9-4-5-10(18)6-11(9)19/h4-6,8H,7H2,1-3H3.
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione has a molecular weight of 452.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione is sourced from PubChem (CID 1276493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).