3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one

C27H24Cl2N4O — CID 10184943

IUPAC3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccc(-c3ccccc3)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H24Cl2N4O/c1-3-24-30-26-25(27(34)31(2)17-33(26)23-14-13-21(28)15-22(23)29)32(24)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3
InChIKeyOBMRCUCLAQLJTR-UHFFFAOYSA-N
MW491.42 g/mol
LogP6.65
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one

3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one (PubChem CID 10184943) has the molecular formula C27H24Cl2N4O and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one
PubChem CID10184943
Molecular FormulaC27H24Cl2N4O
Molecular Weight491.42 g/mol
Exact Mass490.13
IUPAC Name3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccc(-c3ccccc3)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H24Cl2N4O/c1-3-24-30-26-25(27(34)31(2)17-33(26)23-14-13-21(28)15-22(23)29)32(24)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3
InChIKeyOBMRCUCLAQLJTR-UHFFFAOYSA-N
XLogP6.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one (CID 10184943) is 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one is CCc1nc2c(n1Cc1ccc(-c3ccccc3)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one?
The InChIKey is OBMRCUCLAQLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O/c1-3-24-30-26-25(27(34)31(2)17-33(26)23-14-13-21(28)15-22(23)29)32(24)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one?
3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one has a molecular weight of 491.42 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one is sourced from PubChem (CID 10184943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).