7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione

C20H15F3N4O2 — CID 46047031

IUPAC7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C20H15F3N4O2/c1-2-26-19(28)17-18(27(20(26)29)14-5-3-4-13(21)9-14)24-11-25(17)10-12-6-7-15(22)16(23)8-12/h3-9,11H,2,10H2,1H3
InChIKeyRUUWDFCIEDXYPR-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.83
Rot. Bonds4

About 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione

7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione (PubChem CID 46047031) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
PubChem CID46047031
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C20H15F3N4O2/c1-2-26-19(28)17-18(27(20(26)29)14-5-3-4-13(21)9-14)24-11-25(17)10-12-6-7-15(22)16(23)8-12/h3-9,11H,2,10H2,1H3
InChIKeyRUUWDFCIEDXYPR-UHFFFAOYSA-N
XLogP2.83
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione?
The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione (CID 46047031) is 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione?
The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2cccc(F)c2)c1=O.
What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione?
The InChIKey is RUUWDFCIEDXYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-2-26-19(28)17-18(27(20(26)29)14-5-3-4-13(21)9-14)24-11-25(17)10-12-6-7-15(22)16(23)8-12/h3-9,11H,2,10H2,1H3.
What are the key properties of 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione?
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione has a molecular weight of 400.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione is sourced from PubChem (CID 46047031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).