8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione

C21H18BrClN4O2 — CID 1415595

IUPAC8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(=O)c3c(nc(Br)n3Cc3ccccc3Cl)n(C)c2=O)c1
InChIInChI=1S/C21H18BrClN4O2/c1-13-6-5-7-14(10-13)11-27-19(28)17-18(25(2)21(27)29)24-20(22)26(17)12-15-8-3-4-9-16(15)23/h3-10H,11-12H2,1-2H3
InChIKeyLKDHKTNDVZSPHF-UHFFFAOYSA-N
MW473.76 g/mol
LogP3.72
Rot. Bonds4

About 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione

8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1415595) has the molecular formula C21H18BrClN4O2 and a molecular weight of 473.76 g/mol. Its IUPAC name is 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID1415595
Molecular FormulaC21H18BrClN4O2
Molecular Weight473.76 g/mol
Exact Mass472.03
IUPAC Name8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(=O)c3c(nc(Br)n3Cc3ccccc3Cl)n(C)c2=O)c1
InChIInChI=1S/C21H18BrClN4O2/c1-13-6-5-7-14(10-13)11-27-19(28)17-18(25(2)21(27)29)24-20(22)26(17)12-15-8-3-4-9-16(15)23/h3-10H,11-12H2,1-2H3
InChIKeyLKDHKTNDVZSPHF-UHFFFAOYSA-N
XLogP3.72
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.76
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione (CID 1415595) is 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(=O)c3c(nc(Br)n3Cc3ccccc3Cl)n(C)c2=O)c1.
What is the InChIKey of 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is LKDHKTNDVZSPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O2/c1-13-6-5-7-14(10-13)11-27-19(28)17-18(25(2)21(27)29)24-20(22)26(17)12-15-8-3-4-9-16(15)23/h3-10H,11-12H2,1-2H3.
What are the key properties of 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione?
8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 473.76 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1415595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).