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

C23H25ClN4O2 — CID 10159424

IUPAC3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C23H25ClN4O2/c1-5-20-25-22-21(27(20)13-16-9-7-6-8-15(16)2)23(29)26(3)14-28(22)19-11-10-17(30-4)12-18(19)24/h6-12H,5,13-14H2,1-4H3
InChIKeyCDHYQSSHNXCETE-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.65
Rot. Bonds5

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

3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one (PubChem CID 10159424) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
PubChem CID10159424
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C23H25ClN4O2/c1-5-20-25-22-21(27(20)13-16-9-7-6-8-15(16)2)23(29)26(3)14-28(22)19-11-10-17(30-4)12-18(19)24/h6-12H,5,13-14H2,1-4H3
InChIKeyCDHYQSSHNXCETE-UHFFFAOYSA-N
XLogP4.65
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.65
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-[(2-methylphenyl)methyl]-2H-purin-6-one?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one (CID 10159424) is 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one is CCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(OC)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
The InChIKey is CDHYQSSHNXCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-5-20-25-22-21(27(20)13-16-9-7-6-8-15(16)2)23(29)26(3)14-28(22)19-11-10-17(30-4)12-18(19)24/h6-12H,5,13-14H2,1-4H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one has a molecular weight of 424.93 g/mol, XLogP of 4.65, 5 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-[(2-methylphenyl)methyl]-2H-purin-6-one is sourced from PubChem (CID 10159424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).