3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C21H19ClN4O2 — CID 46158861

IUPAC3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C21H19ClN4O2/c1-3-25-20(27)18-19(26(21(25)28)17-10-5-4-9-16(17)22)23-13-24(18)12-15-8-6-7-14(2)11-15/h4-11,13H,3,12H2,1-2H3
InChIKeyQGJPRIVFTSTVRN-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.38
Rot. Bonds4

About 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 46158861) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID46158861
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C21H19ClN4O2/c1-3-25-20(27)18-19(26(21(25)28)17-10-5-4-9-16(17)22)23-13-24(18)12-15-8-6-7-14(2)11-15/h4-11,13H,3,12H2,1-2H3
InChIKeyQGJPRIVFTSTVRN-UHFFFAOYSA-N
XLogP3.38
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047120
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 46061706
3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
1-(3-methylbutyl)-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047324
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752
1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
CID 46061102
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 46158861) is 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is QGJPRIVFTSTVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-3-25-20(27)18-19(26(21(25)28)17-10-5-4-9-16(17)22)23-13-24(18)12-15-8-6-7-14(2)11-15/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 394.86 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46158861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).