8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

C19H22BrN5O2 — CID 155558312

IUPAC8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCCc2cccc(Br)c2)C3)n(C)c1=O
InChIInChI=1S/C19H22BrN5O2/c1-22-17-16(18(26)23(2)19(22)27)25-10-9-24(12-15(25)21-17)8-4-6-13-5-3-7-14(20)11-13/h3,5,7,11H,4,6,8-10,12H2,1-2H3
InChIKeyDGHLLMFHASRJAN-UHFFFAOYSA-N
MW432.32 g/mol
LogP1.64
Rot. Bonds4

About 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155558312) has the molecular formula C19H22BrN5O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155558312
Molecular FormulaC19H22BrN5O2
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCCc2cccc(Br)c2)C3)n(C)c1=O
InChIInChI=1S/C19H22BrN5O2/c1-22-17-16(18(26)23(2)19(22)27)25-10-9-24(12-15(25)21-17)8-4-6-13-5-3-7-14(20)11-13/h3,5,7,11H,4,6,8-10,12H2,1-2H3
InChIKeyDGHLLMFHASRJAN-UHFFFAOYSA-N
XLogP1.64
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione with MolForge

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Related Compounds

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
2-[4-[2-(1,3-dimethyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazin-8-yl)ethyl]phenoxy]-N-pentylacetamide
CID 155814814
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
CID 17407784
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
CID 154720015
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethenyl)purine-2,6-dione
CID 123218994
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 158884106
1,3-dimethyl-9-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155559203
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155558312) is 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(CCCc2cccc(Br)c2)C3)n(C)c1=O.
What is the InChIKey of 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is DGHLLMFHASRJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2/c1-22-17-16(18(26)23(2)19(22)27)25-10-9-24(12-15(25)21-17)8-4-6-13-5-3-7-14(20)11-13/h3,5,7,11H,4,6,8-10,12H2,1-2H3.
What are the key properties of 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 432.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155558312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).