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

C14H12Cl2N4O2 — CID 706887

IUPAC7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C14H12Cl2N4O2/c1-18-12-11(13(21)19(2)14(18)22)20(7-17-12)6-8-3-4-9(15)10(16)5-8/h3-5,7H,6H2,1-2H3
InChIKeyXTWQDSYRWIYKHT-UHFFFAOYSA-N
MW339.18 g/mol
LogP1.79
Rot. Bonds2

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

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 706887) has the molecular formula C14H12Cl2N4O2 and a molecular weight of 339.18 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID706887
Molecular FormulaC14H12Cl2N4O2
Molecular Weight339.18 g/mol
Exact Mass338.03
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C14H12Cl2N4O2/c1-18-12-11(13(21)19(2)14(18)22)20(7-17-12)6-8-3-4-9(15)10(16)5-8/h3-5,7H,6H2,1-2H3
InChIKeyXTWQDSYRWIYKHT-UHFFFAOYSA-N
XLogP1.79
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 706887) is 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is XTWQDSYRWIYKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2/c1-18-12-11(13(21)19(2)14(18)22)20(7-17-12)6-8-3-4-9(15)10(16)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 339.18 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 706887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).