8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione

C14H13BrN4O2 — CID 115877858

IUPAC8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C)c(Br)c3)nc21
InChIInChI=1S/C14H13BrN4O2/c1-3-19-12-10(13(20)18-14(19)21)16-11(17-12)8-5-4-7(2)9(15)6-8/h4-6H,3H2,1-2H3,(H,16,17)(H,18,20,21)
InChIKeyOBJZADVRFMBRRP-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.17
Rot. Bonds2

About 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione

8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione (PubChem CID 115877858) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
PubChem CID115877858
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C)c(Br)c3)nc21
InChIInChI=1S/C14H13BrN4O2/c1-3-19-12-10(13(20)18-14(19)21)16-11(17-12)8-5-4-7(2)9(15)6-8/h4-6H,3H2,1-2H3,(H,16,17)(H,18,20,21)
InChIKeyOBJZADVRFMBRRP-UHFFFAOYSA-N
XLogP2.17
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115600497
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584
8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
CID 147125697
3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
CID 112568950
8-(3-bromo-4-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 103917937
8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115925610
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329
2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136701869
8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
CID 103975199

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione (CID 115877858) is 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C)c(Br)c3)nc21.
What is the InChIKey of 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione?
The InChIKey is OBJZADVRFMBRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-3-19-12-10(13(20)18-14(19)21)16-11(17-12)8-5-4-7(2)9(15)6-8/h4-6H,3H2,1-2H3,(H,16,17)(H,18,20,21).
What are the key properties of 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione?
8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione has a molecular weight of 349.19 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione is sourced from PubChem (CID 115877858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).