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

C14H12Cl2N4O2 — CID 681798

IUPAC1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C14H12Cl2N4O2/c1-18-7-17-12-11(18)13(21)20(14(22)19(12)2)6-8-3-4-9(15)5-10(8)16/h3-5,7H,6H2,1-2H3
InChIKeyCIFYXVZRWRPHOD-UHFFFAOYSA-N
MW339.18 g/mol
LogP1.79
Rot. Bonds2

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

1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 681798) has the molecular formula C14H12Cl2N4O2 and a molecular weight of 339.18 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID681798
Molecular FormulaC14H12Cl2N4O2
Molecular Weight339.18 g/mol
Exact Mass338.03
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C14H12Cl2N4O2/c1-18-7-17-12-11(18)13(21)20(14(22)19(12)2)6-8-3-4-9(15)5-10(8)16/h3-5,7H,6H2,1-2H3
InChIKeyCIFYXVZRWRPHOD-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 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 681798) is 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is CIFYXVZRWRPHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2/c1-18-7-17-12-11(18)13(21)20(14(22)19(12)2)6-8-3-4-9(15)5-10(8)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
1-[(2,4-dichlorophenyl)methyl]-3,7-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 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 681798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).