7-(4-chlorophenyl)-2-methyl-1H-purin-6-one

C12H9ClN4O — CID 137254763

IUPAC7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
SMILESCc1nc2ncn(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C12H9ClN4O/c1-7-15-11-10(12(18)16-7)17(6-14-11)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,15,16,18)
InChIKeyDCIHCKFLLKYGFF-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.07
Rot. Bonds1

About 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one

7-(4-chlorophenyl)-2-methyl-1H-purin-6-one (PubChem CID 137254763) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
PubChem CID137254763
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
SMILESCc1nc2ncn(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C12H9ClN4O/c1-7-15-11-10(12(18)16-7)17(6-14-11)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,15,16,18)
InChIKeyDCIHCKFLLKYGFF-UHFFFAOYSA-N
XLogP2.07
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one?
The IUPAC name of 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one (CID 137254763) is 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one.
What is the SMILES notation for 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one?
The canonical SMILES for 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one is Cc1nc2ncn(-c3ccc(Cl)cc3)c2c(=O)[nH]1.
What is the InChIKey of 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one?
The InChIKey is DCIHCKFLLKYGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-7-15-11-10(12(18)16-7)17(6-14-11)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,15,16,18).
What are the key properties of 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one?
7-(4-chlorophenyl)-2-methyl-1H-purin-6-one has a molecular weight of 260.68 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-methyl-1H-purin-6-one is sourced from PubChem (CID 137254763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).