9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C14H13FN4O2 — CID 142408991

IUPAC9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn(Cc3ccc(F)cc3)c2n(C)c1=O
InChIInChI=1S/C14H13FN4O2/c1-17-12-11(13(20)18(2)14(17)21)16-8-19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyQTWMQYYDSXXVKU-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.62
Rot. Bonds2

About 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 142408991) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID142408991
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn(Cc3ccc(F)cc3)c2n(C)c1=O
InChIInChI=1S/C14H13FN4O2/c1-17-12-11(13(20)18(2)14(17)21)16-8-19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyQTWMQYYDSXXVKU-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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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione
CID 66576032
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile
CID 162419679
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid
CID 45032940
9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione
CID 11501545
3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid
CID 45032939
5-bromo-6-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 21089612
5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2021172
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
7-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534956

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 142408991) is 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2ncn(Cc3ccc(F)cc3)c2n(C)c1=O.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QTWMQYYDSXXVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-17-12-11(13(20)18(2)14(17)21)16-8-19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
9-[(4-fluorophenyl)methyl]-1,3-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 9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 142408991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).