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

C14H13FN4O2 — CID 708907

IUPAC1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C
InChIInChI=1S/C14H13FN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3
InChIKeyHARFIXZCUOCVGL-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.62
Rot. Bonds2

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

1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 708907) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID708907
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C
InChIInChI=1S/C14H13FN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3
InChIKeyHARFIXZCUOCVGL-UHFFFAOYSA-N
XLogP0.62
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 708907) is 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HARFIXZCUOCVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 288.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 708907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).