1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione

C13H10Cl2N4O2 — CID 129249905

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H10Cl2N4O2/c1-18-11-10(16-6-17-11)12(20)19(13(18)21)5-7-2-3-8(14)9(15)4-7/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyTWWGRJSRQLRFLL-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.78
Rot. Bonds2

About 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 129249905) has the molecular formula C13H10Cl2N4O2 and a molecular weight of 325.16 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
PubChem CID129249905
Molecular FormulaC13H10Cl2N4O2
Molecular Weight325.16 g/mol
Exact Mass324.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H10Cl2N4O2/c1-18-11-10(16-6-17-11)12(20)19(13(18)21)5-7-2-3-8(14)9(15)4-7/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyTWWGRJSRQLRFLL-UHFFFAOYSA-N
XLogP1.78
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione (CID 129249905) is 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is TWWGRJSRQLRFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O2/c1-18-11-10(16-6-17-11)12(20)19(13(18)21)5-7-2-3-8(14)9(15)4-7/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 325.16 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 129249905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).