8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione

C16H15BrCl2N4O2 — CID 129269146

IUPAC8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(Br)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C16H15BrCl2N4O2/c1-3-6-22-12-13(20-15(22)17)21(2)16(25)23(14(12)24)8-9-4-5-10(18)11(19)7-9/h4-5,7H,3,6,8H2,1-2H3
InChIKeyWFDMCSSGJSXRPS-UHFFFAOYSA-N
MW446.13 g/mol
LogP3.42
Rot. Bonds4

About 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione

8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione (PubChem CID 129269146) has the molecular formula C16H15BrCl2N4O2 and a molecular weight of 446.13 g/mol. Its IUPAC name is 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
PubChem CID129269146
Molecular FormulaC16H15BrCl2N4O2
Molecular Weight446.13 g/mol
Exact Mass443.98
IUPAC Name8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(Br)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C16H15BrCl2N4O2/c1-3-6-22-12-13(20-15(22)17)21(2)16(25)23(14(12)24)8-9-4-5-10(18)11(19)7-9/h4-5,7H,3,6,8H2,1-2H3
InChIKeyWFDMCSSGJSXRPS-UHFFFAOYSA-N
XLogP3.42
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1415595
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250482
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
CID 129269242
1-[(3,4-dichlorophenyl)methyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,7-dimethylpurine-2,6-dione
CID 7006959
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249668
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione
CID 129269232
8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 129249276
3-[(3,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3725193
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione (CID 129269146) is 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione is CCCn1c(Br)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is WFDMCSSGJSXRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N4O2/c1-3-6-22-12-13(20-15(22)17)21(2)16(25)23(14(12)24)8-9-4-5-10(18)11(19)7-9/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione?
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 446.13 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 129269146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).