2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide

C14H12ClN5O2 — CID 139915667

IUPAC2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)[nH]c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C14H12ClN5O2/c1-16-11(21)7-20-13-10(18-14(20)22)6-17-12(19-13)8-2-4-9(15)5-3-8/h2-6H,7H2,1H3,(H,16,21)(H,18,22)
InChIKeyAXOZYQUCXUQECD-UHFFFAOYSA-N
MW317.74 g/mol
LogP1.19
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide

2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide (PubChem CID 139915667) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide
PubChem CID139915667
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)[nH]c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C14H12ClN5O2/c1-16-11(21)7-20-13-10(18-14(20)22)6-17-12(19-13)8-2-4-9(15)5-3-8/h2-6H,7H2,1H3,(H,16,21)(H,18,22)
InChIKeyAXOZYQUCXUQECD-UHFFFAOYSA-N
XLogP1.19
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-(8-oxo-2-phenyl-7H-purin-9-yl)acetamide
CID 139915656
7-(4-chlorophenyl)-1-ethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 46503584
7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 46503580
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 53116234
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
CID 53116238
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53116241
9-benzyl-2-pyridin-3-yl-7H-purin-8-one
CID 141219426
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
CID 53116253
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
2-[5-(4-chlorophenyl)tetrazol-1-yl]-N-methylacetamide
CID 9421680
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
2-(9-methyl-8-oxo-2-phenylpurin-7-yl)-N-phenylacetamide
CID 15462531

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide (CID 139915667) is 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide is CNC(=O)Cn1c(=O)[nH]c2cnc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide?
The InChIKey is AXOZYQUCXUQECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-16-11(21)7-20-13-10(18-14(20)22)6-17-12(19-13)8-2-4-9(15)5-3-8/h2-6H,7H2,1H3,(H,16,21)(H,18,22).
What are the key properties of 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide?
2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide has a molecular weight of 317.74 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-8-oxo-7H-purin-9-yl]-N-methylacetamide is sourced from PubChem (CID 139915667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).