9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione

C14H11BrN4O3 — CID 979010

IUPAC9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2ncn(CC(=O)c3ccc(Br)cc3)c21
InChIInChI=1S/C14H11BrN4O3/c1-18-13-11(12(21)17-14(18)22)16-7-19(13)6-10(20)8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3,(H,17,21,22)
InChIKeyUWMDDPHYRMRVHS-UHFFFAOYSA-N
MW363.17 g/mol
LogP1.07
Rot. Bonds3

About 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione

9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione (PubChem CID 979010) has the molecular formula C14H11BrN4O3 and a molecular weight of 363.17 g/mol. Its IUPAC name is 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
PubChem CID979010
Molecular FormulaC14H11BrN4O3
Molecular Weight363.17 g/mol
Exact Mass362.00
IUPAC Name9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2ncn(CC(=O)c3ccc(Br)cc3)c21
InChIInChI=1S/C14H11BrN4O3/c1-18-13-11(12(21)17-14(18)22)16-7-19(13)6-10(20)8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3,(H,17,21,22)
InChIKeyUWMDDPHYRMRVHS-UHFFFAOYSA-N
XLogP1.07
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685418
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 91901313
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551
1-[2-(4-bromophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80581332
9-ethynyl-3-methylpurine-2,6-dione
CID 70142897
1-(4-bromophenyl)-2-(2-ethylimidazol-1-yl)ethanone
CID 61405257
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 66311109
8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 18593320
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
CID 135585432

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione (CID 979010) is 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2ncn(CC(=O)c3ccc(Br)cc3)c21.
What is the InChIKey of 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The InChIKey is UWMDDPHYRMRVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O3/c1-18-13-11(12(21)17-14(18)22)16-7-19(13)6-10(20)8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3,(H,17,21,22).
What are the key properties of 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione has a molecular weight of 363.17 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 979010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).