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

C22H22Cl2N4O2 — CID 10182058

IUPAC3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N4O2/c1-4-19-25-21-20(27(19)12-14-5-8-16(30-3)9-6-14)22(29)26(2)13-28(21)18-10-7-15(23)11-17(18)24/h5-11H,4,12-13H2,1-3H3
InChIKeyKSHBMCZFJASQGT-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.99
Rot. Bonds5

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

3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one (PubChem CID 10182058) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one
PubChem CID10182058
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N4O2/c1-4-19-25-21-20(27(19)12-14-5-8-16(30-3)9-6-14)22(29)26(2)13-28(21)18-10-7-15(23)11-17(18)24/h5-11H,4,12-13H2,1-3H3
InChIKeyKSHBMCZFJASQGT-UHFFFAOYSA-N
XLogP4.99
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one (CID 10182058) is 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one is CCc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one?
The InChIKey is KSHBMCZFJASQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-4-19-25-21-20(27(19)12-14-5-8-16(30-3)9-6-14)22(29)26(2)13-28(21)18-10-7-15(23)11-17(18)24/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one?
3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one has a molecular weight of 445.35 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-8-ethyl-7-[(4-methoxyphenyl)methyl]-1-methyl-2H-purin-6-one is sourced from PubChem (CID 10182058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).