8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

C19H23BrN6O3 — CID 74770236

IUPAC8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCOc1ccc(Br)cc1-c1nnc2n1C1C(C(=O)NC(=O)N1C)N2CCC(C)C
InChIInChI=1S/C19H23BrN6O3/c1-10(2)7-8-25-14-16(27)21-19(28)24(3)17(14)26-15(22-23-18(25)26)12-9-11(20)5-6-13(12)29-4/h5-6,9-10,14,17H,7-8H2,1-4H3,(H,21,27,28)
InChIKeyRMSFVYGRGWHJDM-UHFFFAOYSA-N
MW463.34 g/mol
LogP2.63
Rot. Bonds5

About 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74770236) has the molecular formula C19H23BrN6O3 and a molecular weight of 463.34 g/mol. Its IUPAC name is 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74770236
Molecular FormulaC19H23BrN6O3
Molecular Weight463.34 g/mol
Exact Mass462.10
IUPAC Name8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCOc1ccc(Br)cc1-c1nnc2n1C1C(C(=O)NC(=O)N1C)N2CCC(C)C
InChIInChI=1S/C19H23BrN6O3/c1-10(2)7-8-25-14-16(27)21-19(28)24(3)17(14)26-15(22-23-18(25)26)12-9-11(20)5-6-13(12)29-4/h5-6,9-10,14,17H,7-8H2,1-4H3,(H,21,27,28)
InChIKeyRMSFVYGRGWHJDM-UHFFFAOYSA-N
XLogP2.63
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770093
8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 73327152
8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
CID 74770248
8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591092
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 112742100
3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212634
3-(5-bromo-2-methoxyphenyl)pyrrole-2,5-dione
CID 54300547
3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole
CID 82490051
8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
CID 78304642
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(5-bromo-2-methoxyphenyl)-1,5-dimethyl-1,2,4-triazole
CID 82489434
methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 74691455

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 74770236) is 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is COc1ccc(Br)cc1-c1nnc2n1C1C(C(=O)NC(=O)N1C)N2CCC(C)C.
What is the InChIKey of 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is RMSFVYGRGWHJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O3/c1-10(2)7-8-25-14-16(27)21-19(28)24(3)17(14)26-15(22-23-18(25)26)12-9-11(20)5-6-13(12)29-4/h5-6,9-10,14,17H,7-8H2,1-4H3,(H,21,27,28).
What are the key properties of 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 463.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74770236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).