2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide

C13H18BrN5O3 — CID 171109536

IUPAC2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H18BrN5O3/c1-5-18(6-2)8(20)7-19-9-10(15-12(19)14)16(3)13(22)17(4)11(9)21/h5-7H2,1-4H3
InChIKeyCSLKCLMQWQDBEQ-UHFFFAOYSA-N
MW372.22 g/mol
LogP0.06
Rot. Bonds4

About 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide

2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide (PubChem CID 171109536) has the molecular formula C13H18BrN5O3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
PubChem CID171109536
Molecular FormulaC13H18BrN5O3
Molecular Weight372.22 g/mol
Exact Mass371.06
IUPAC Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H18BrN5O3/c1-5-18(6-2)8(20)7-19-9-10(15-12(19)14)16(3)13(22)17(4)11(9)21/h5-7H2,1-4H3
InChIKeyCSLKCLMQWQDBEQ-UHFFFAOYSA-N
XLogP0.06
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8017988
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
CID 7021213
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N,N-diethylacetamide
CID 1173870
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
CID 15643349
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
CID 5163300

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide?
The IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide (CID 171109536) is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide.
What is the SMILES notation for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide?
The canonical SMILES for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide is CCN(CC)C(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide?
The InChIKey is CSLKCLMQWQDBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O3/c1-5-18(6-2)8(20)7-19-9-10(15-12(19)14)16(3)13(22)17(4)11(9)21/h5-7H2,1-4H3.
What are the key properties of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide?
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide has a molecular weight of 372.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide is sourced from PubChem (CID 171109536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).