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

C22H22Cl2N4O — CID 10137474

IUPAC3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N4O/c1-4-19-25-21-20(27(19)12-15-8-6-5-7-14(15)2)22(29)26(3)13-28(21)18-10-9-16(23)11-17(18)24/h5-11H,4,12-13H2,1-3H3
InChIKeyQARLNMRSHHTPNP-UHFFFAOYSA-N
MW429.35 g/mol
LogP5.29
Rot. Bonds4

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

3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one (PubChem CID 10137474) has the molecular formula C22H22Cl2N4O and a molecular weight of 429.35 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
PubChem CID10137474
Molecular FormulaC22H22Cl2N4O
Molecular Weight429.35 g/mol
Exact Mass428.12
IUPAC Name3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N4O/c1-4-19-25-21-20(27(19)12-15-8-6-5-7-14(15)2)22(29)26(3)13-28(21)18-10-9-16(23)11-17(18)24/h5-11H,4,12-13H2,1-3H3
InChIKeyQARLNMRSHHTPNP-UHFFFAOYSA-N
XLogP5.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.29
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-[(2-methylphenyl)methyl]-2H-purin-6-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one (CID 10137474) is 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one is CCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
The InChIKey is QARLNMRSHHTPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O/c1-4-19-25-21-20(27(19)12-15-8-6-5-7-14(15)2)22(29)26(3)13-28(21)18-10-9-16(23)11-17(18)24/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one has a molecular weight of 429.35 g/mol, XLogP of 5.29, 4 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-[(2-methylphenyl)methyl]-2H-purin-6-one is sourced from PubChem (CID 10137474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).