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

C14H12ClFN4O2 — CID 625547

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1F)c(=O)n2C
InChIInChI=1S/C14H12ClFN4O2/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
InChIKeyIOLOKZUSKLCPOM-UHFFFAOYSA-N
MW322.73 g/mol
LogP1.27
Rot. Bonds2

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

1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 625547) has the molecular formula C14H12ClFN4O2 and a molecular weight of 322.73 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID625547
Molecular FormulaC14H12ClFN4O2
Molecular Weight322.73 g/mol
Exact Mass322.06
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1F)c(=O)n2C
InChIInChI=1S/C14H12ClFN4O2/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
InChIKeyIOLOKZUSKLCPOM-UHFFFAOYSA-N
XLogP1.27
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 625547) is 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1F)c(=O)n2C.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is IOLOKZUSKLCPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O2/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-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 322.73 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 625547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).