7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione

C24H16ClFN4O4 — CID 42862921

IUPAC7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
SMILESO=C(Cn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClFN4O4/c25-16-5-3-15(4-6-16)20(31)13-28-14-27-22-21(28)23(32)29(12-19-2-1-11-34-19)24(33)30(22)18-9-7-17(26)8-10-18/h1-11,14H,12-13H2
InChIKeyLYGQDLCYQFTGSU-UHFFFAOYSA-N
MW478.87 g/mol
LogP3.67
Rot. Bonds6

About 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione

7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione (PubChem CID 42862921) has the molecular formula C24H16ClFN4O4 and a molecular weight of 478.87 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
PubChem CID42862921
Molecular FormulaC24H16ClFN4O4
Molecular Weight478.87 g/mol
Exact Mass478.08
IUPAC Name7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
SMILESO=C(Cn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClFN4O4/c25-16-5-3-15(4-6-16)20(31)13-28-14-27-22-21(28)23(32)29(12-19-2-1-11-34-19)24(33)30(22)18-9-7-17(26)8-10-18/h1-11,14H,12-13H2
InChIKeyLYGQDLCYQFTGSU-UHFFFAOYSA-N
XLogP3.67
TPSA92.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.87
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

Purine-2,6(1H,3H)-dione, 1-(2-furfuryl)-3-(2-methylphenyl)-
CID 557426
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)-N,7-dimethylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900104
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(phenylmethyl)-
CID 1084944
7-(2-Chlorobenzyl)-8-((2-furylmethyl)amino)-3-ME-3,7-dihydro-1H-purine-2,6-dione
CID 1081556
3-(4-fluorobenzyl)-8-(furan-2-ylmethyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 4971481
7-(2-chlorobenzyl)-8-[(2-furylmethyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 660575
8-Benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
CID 11143352
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900103
4H-Imidazo(4,5-c)quinolin-4-one, 1,5-dihydro-5-(2-furanylmethyl)-1-methyl-
CID 3077018
8-((furan-2-ylmethyl)amino)-1,3-dimethyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione
CID 657471
7-[(2,4-Dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
CID 657771
1-(3,4-dichlorobenzyl)-8-[(furan-2-ylmethyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 657804

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione (CID 42862921) is 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione is O=C(Cn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione?
The InChIKey is LYGQDLCYQFTGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O4/c25-16-5-3-15(4-6-16)20(31)13-28-14-27-22-21(28)23(32)29(12-19-2-1-11-34-19)24(33)30(22)18-9-7-17(26)8-10-18/h1-11,14H,12-13H2.
What are the key properties of 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione?
7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione has a molecular weight of 478.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 42862921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).