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

C21H19ClN4O2 — CID 46061706

IUPAC7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C21H19ClN4O2/c1-3-25-20(27)18-19(26(21(25)28)16-9-6-7-14(2)11-16)23-13-24(18)12-15-8-4-5-10-17(15)22/h4-11,13H,3,12H2,1-2H3
InChIKeyWNQGOGDFNXXASP-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.38
Rot. Bonds4

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

7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione (PubChem CID 46061706) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
PubChem CID46061706
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C21H19ClN4O2/c1-3-25-20(27)18-19(26(21(25)28)16-9-6-7-14(2)11-16)23-13-24(18)12-15-8-4-5-10-17(15)22/h4-11,13H,3,12H2,1-2H3
InChIKeyWNQGOGDFNXXASP-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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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione (CID 46061706) is 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(C)c2)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The InChIKey is WNQGOGDFNXXASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-3-25-20(27)18-19(26(21(25)28)16-9-6-7-14(2)11-16)23-13-24(18)12-15-8-4-5-10-17(15)22/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)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 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 46061706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).