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

C28H27ClN4O2 — CID 10117075

IUPAC3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccc(-c3ccccc3)cc1)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C28H27ClN4O2/c1-4-25-30-27-26(28(34)31(2)18-33(27)24-15-14-22(35-3)16-23(24)29)32(25)17-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3
InChIKeyLJHNFGBSLSXGDU-UHFFFAOYSA-N
MW487.00 g/mol
LogP6.00
Rot. Bonds6

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

3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one (PubChem CID 10117075) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one
PubChem CID10117075
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccc(-c3ccccc3)cc1)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C28H27ClN4O2/c1-4-25-30-27-26(28(34)31(2)18-33(27)24-15-14-22(35-3)16-23(24)29)32(25)17-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3
InChIKeyLJHNFGBSLSXGDU-UHFFFAOYSA-N
XLogP6.00
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one (CID 10117075) is 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one is CCc1nc2c(n1Cc1ccc(-c3ccccc3)cc1)C(=O)N(C)CN2c1ccc(OC)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one?
The InChIKey is LJHNFGBSLSXGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-4-25-30-27-26(28(34)31(2)18-33(27)24-15-14-22(35-3)16-23(24)29)32(25)17-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one?
3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one has a molecular weight of 487.00 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(4-phenylphenyl)methyl]-2H-purin-6-one is sourced from PubChem (CID 10117075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).