7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione

C22H18Cl2N4O2 — CID 83289316

IUPAC7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C22H18Cl2N4O2/c1-3-10-27-21(29)19-20(28(22(27)30)18-7-5-4-6-14(18)2)25-13-26(19)12-15-8-9-16(23)17(24)11-15/h3-9,11,13H,1,10,12H2,2H3
InChIKeyYIJYGXIFTOFVIZ-UHFFFAOYSA-N
MW441.32 g/mol
LogP4.20
Rot. Bonds5

About 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione (PubChem CID 83289316) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
PubChem CID83289316
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C22H18Cl2N4O2/c1-3-10-27-21(29)19-20(28(22(27)30)18-7-5-4-6-14(18)2)25-13-26(19)12-15-8-9-16(23)17(24)11-15/h3-9,11,13H,1,10,12H2,2H3
InChIKeyYIJYGXIFTOFVIZ-UHFFFAOYSA-N
XLogP4.20
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.20
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

Ibezapolstat
CID 136022209
Kmup 1
CID 10453764
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
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
(E)-8-(3,4-Dichlorostyryl)caffeine (4b)
CID 16745297
3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione
CID 112499930
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635
1-(2,4-Dichloro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
CID 681798
3-(2-methylphenyl)-1-phenethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2823112
1-(3,4-dichlorobenzyl)-8-(2,6-dimethylmorpholino)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 662269

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione (CID 83289316) is 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccccc2C)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione?
The InChIKey is YIJYGXIFTOFVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c1-3-10-27-21(29)19-20(28(22(27)30)18-7-5-4-6-14(18)2)25-13-26(19)12-15-8-9-16(23)17(24)11-15/h3-9,11,13H,1,10,12H2,2H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione has a molecular weight of 441.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 83289316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).