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

C22H21N5O3 — CID 41221076

IUPACN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C22H21N5O3/c1-24-20-19(21(29)25(2)22(24)30)26(15-23-20)14-18(28)27(17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
InChIKeyLDEXHBFJMVZELV-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.67
Rot. Bonds5

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

N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide (PubChem CID 41221076) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
PubChem CID41221076
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C22H21N5O3/c1-24-20-19(21(29)25(2)22(24)30)26(15-23-20)14-18(28)27(17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
InChIKeyLDEXHBFJMVZELV-UHFFFAOYSA-N
XLogP1.67
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26899056
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41083335
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 26893063
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40919722
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967682
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
CID 38833556
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide?
The IUPAC name of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide (CID 41221076) is N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide?
The canonical SMILES for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide is Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)c2ccccc2)n(C)c1=O.
What is the InChIKey of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide?
The InChIKey is LDEXHBFJMVZELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-24-20-19(21(29)25(2)22(24)30)26(15-23-20)14-18(28)27(17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3.
What are the key properties of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide?
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide has a molecular weight of 403.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide is sourced from PubChem (CID 41221076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).