N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide

C16H16BrN5O3 — CID 15643349

IUPACN-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
SMILESCn1c(=O)c2c(nc(Br)n2CCNC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C16H16BrN5O3/c1-20-12-11(14(24)21(2)16(20)25)22(15(17)19-12)9-8-18-13(23)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,23)
InChIKeyFARVJZNHGTWMNX-UHFFFAOYSA-N
MW406.24 g/mol
LogP0.63
Rot. Bonds4

About N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide

N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide (PubChem CID 15643349) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
PubChem CID15643349
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC NameN-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
SMILESCn1c(=O)c2c(nc(Br)n2CCNC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C16H16BrN5O3/c1-20-12-11(14(24)21(2)16(20)25)22(15(17)19-12)9-8-18-13(23)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,23)
InChIKeyFARVJZNHGTWMNX-UHFFFAOYSA-N
XLogP0.63
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide
CID 178183266
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
CID 57333958
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
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-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66753452
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide?
The IUPAC name of N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide (CID 15643349) is N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide?
The canonical SMILES for N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide is Cn1c(=O)c2c(nc(Br)n2CCNC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide?
The InChIKey is FARVJZNHGTWMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c1-20-12-11(14(24)21(2)16(20)25)22(15(17)19-12)9-8-18-13(23)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,23).
What are the key properties of N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide?
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide has a molecular weight of 406.24 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide is sourced from PubChem (CID 15643349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).