N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide

C22H20ClN5O3 — CID 24569507

IUPACN-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N(Cc2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C22H20ClN5O3/c1-25-19-18(20(30)26(2)22(25)31)28(21(23)24-19)14-17(29)27(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyASVVLDVHMYLOFT-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.32
Rot. Bonds5

About N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide

N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide (PubChem CID 24569507) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
PubChem CID24569507
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC NameN-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N(Cc2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C22H20ClN5O3/c1-25-19-18(20(30)26(2)22(25)31)28(21(23)24-19)14-17(29)27(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyASVVLDVHMYLOFT-UHFFFAOYSA-N
XLogP2.32
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide?
The IUPAC name of N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide (CID 24569507) is N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide.
What is the SMILES notation for N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide?
The canonical SMILES for N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide is Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(Cc2ccccc2)c2ccccc2)n(C)c1=O.
What is the InChIKey of N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide?
The InChIKey is ASVVLDVHMYLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-25-19-18(20(30)26(2)22(25)31)28(21(23)24-19)14-17(29)27(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3.
What are the key properties of N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide?
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide has a molecular weight of 437.89 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide is sourced from PubChem (CID 24569507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).