1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

C20H18BrClN4O2 — CID 78212821

IUPAC1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(Br)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18BrClN4O2/c1-24-17-16(18(27)26(20(24)28)12-13-5-3-2-4-6-13)25(19(21)23-17)11-14-7-9-15(22)10-8-14/h2-10,16-17H,11-12H2,1H3
InChIKeyMXCIRYKXDDDUKD-UHFFFAOYSA-N
MW461.75 g/mol
LogP3.70
Rot. Bonds4

About 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78212821) has the molecular formula C20H18BrClN4O2 and a molecular weight of 461.75 g/mol. Its IUPAC name is 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78212821
Molecular FormulaC20H18BrClN4O2
Molecular Weight461.75 g/mol
Exact Mass460.03
IUPAC Name1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(Br)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18BrClN4O2/c1-24-17-16(18(27)26(20(24)28)12-13-5-3-2-4-6-13)25(19(21)23-17)11-14-7-9-15(22)10-8-14/h2-10,16-17H,11-12H2,1H3
InChIKeyMXCIRYKXDDDUKD-UHFFFAOYSA-N
XLogP3.70
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327927
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73329130
1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73328925
methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 73448815
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 167998232
4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73283827

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 78212821) is 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(Br)N2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MXCIRYKXDDDUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O2/c1-24-17-16(18(27)26(20(24)28)12-13-5-3-2-4-6-13)25(19(21)23-17)11-14-7-9-15(22)10-8-14/h2-10,16-17H,11-12H2,1H3.
What are the key properties of 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 461.75 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).