7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione

C14H12Cl2N4O3 — CID 594494

IUPAC7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
SMILESCn1c(=O)c2c([nH]c(=O)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C14H12Cl2N4O3/c1-18-11-10(12(21)19(2)14(18)23)20(13(22)17-11)6-7-3-4-8(15)5-9(7)16/h3-5H,6H2,1-2H3,(H,17,22)
InChIKeySJBMGAWFKNPLNJ-UHFFFAOYSA-N
MW355.18 g/mol
LogP1.08
Rot. Bonds2

About 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione

7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione (PubChem CID 594494) has the molecular formula C14H12Cl2N4O3 and a molecular weight of 355.18 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
PubChem CID594494
Molecular FormulaC14H12Cl2N4O3
Molecular Weight355.18 g/mol
Exact Mass354.03
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
SMILESCn1c(=O)c2c([nH]c(=O)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C14H12Cl2N4O3/c1-18-11-10(12(21)19(2)14(18)23)20(13(22)17-11)6-7-3-4-8(15)5-9(7)16/h3-5H,6H2,1-2H3,(H,17,22)
InChIKeySJBMGAWFKNPLNJ-UHFFFAOYSA-N
XLogP1.08
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione (CID 594494) is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione is Cn1c(=O)c2c([nH]c(=O)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione?
The InChIKey is SJBMGAWFKNPLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O3/c1-18-11-10(12(21)19(2)14(18)23)20(13(22)17-11)6-7-3-4-8(15)5-9(7)16/h3-5H,6H2,1-2H3,(H,17,22).
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione?
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione has a molecular weight of 355.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione is sourced from PubChem (CID 594494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).