2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C18H21BrN6O3 — CID 34527991

IUPAC2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIInChI=1S/C18H21BrN6O3/c1-22(2)12-7-5-11(6-8-12)9-20-13(26)10-25-15-14(21-17(25)19)16(27)24(4)18(28)23(15)3/h5-8H,9-10H2,1-4H3,(H,20,26)
InChIKeyFOLLTKPBNPLVAU-UHFFFAOYSA-N
MW449.31 g/mol
LogP0.58
Rot. Bonds5

About 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 34527991) has the molecular formula C18H21BrN6O3 and a molecular weight of 449.31 g/mol. Its IUPAC name is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID34527991
Molecular FormulaC18H21BrN6O3
Molecular Weight449.31 g/mol
Exact Mass448.09
IUPAC Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIInChI=1S/C18H21BrN6O3/c1-22(2)12-7-5-11(6-8-12)9-20-13(26)10-25-15-14(21-17(25)19)16(27)24(4)18(28)23(15)3/h5-8H,9-10H2,1-4H3,(H,20,26)
InChIKeyFOLLTKPBNPLVAU-UHFFFAOYSA-N
XLogP0.58
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516
N-[[4-(dimethylamino)phenyl]methyl]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53085393
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 46810503
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-4-phenylquinazolin-1-yl)acetamide
CID 46346777
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001110
2-(6-methyl-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53153187
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 34646786
N-benzyl-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502382
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9304258
N-[(4-methoxyphenyl)methyl]-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502426

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 34527991) is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide is CN(C)c1ccc(CNC(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)cc1.
What is the InChIKey of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is FOLLTKPBNPLVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O3/c1-22(2)12-7-5-11(6-8-12)9-20-13(26)10-25-15-14(21-17(25)19)16(27)24(4)18(28)23(15)3/h5-8H,9-10H2,1-4H3,(H,20,26).
What are the key properties of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 449.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 34527991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).