7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione

C21H16ClFN4O2 — CID 46061729

IUPAC7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H16ClFN4O2/c1-2-10-26-20(28)18-19(27(21(26)29)16-8-5-7-15(23)11-16)24-13-25(18)12-14-6-3-4-9-17(14)22/h2-9,11,13H,1,10,12H2
InChIKeyACSCSAUQCONAHT-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.38
Rot. Bonds5

About 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione (PubChem CID 46061729) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
PubChem CID46061729
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H16ClFN4O2/c1-2-10-26-20(28)18-19(27(21(26)29)16-8-5-7-15(23)11-16)24-13-25(18)12-14-6-3-4-9-17(14)22/h2-9,11,13H,1,10,12H2
InChIKeyACSCSAUQCONAHT-UHFFFAOYSA-N
XLogP3.38
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Kmup 1
CID 10453764
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione
CID 979136
(1-Benzyl-1h-Imidazol-4-Yl)[4-(2-Chlorophenyl)piperazin-1-Yl]methanone
CID 74983356
1-(3-Fluoro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
CID 708907
1-benzyl-3-phenyl-7H-purine-2,6-dione
CID 2823055
1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823068
Dimabefylline
CID 71646
7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 986261

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione (CID 46061729) is 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(F)c2)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione?
The InChIKey is ACSCSAUQCONAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-2-10-26-20(28)18-19(27(21(26)29)16-8-5-7-15(23)11-16)24-13-25(18)12-14-6-3-4-9-17(14)22/h2-9,11,13H,1,10,12H2.
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione has a molecular weight of 410.84 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46061729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).