2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one

C15H15BrClN5O2 — CID 24783091

IUPAC2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one
SMILESCOc1c(C)cc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(Br)c1C
InChIInChI=1S/C15H15BrClN5O2/c1-6-4-8(9(16)7(2)11(6)24-3)5-22-13-10(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21)
InChIKeyCHMFFGWQMNZKOD-UHFFFAOYSA-N
MW412.68 g/mol
LogP2.79
Rot. Bonds3

About 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one

2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one (PubChem CID 24783091) has the molecular formula C15H15BrClN5O2 and a molecular weight of 412.68 g/mol. Its IUPAC name is 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one
PubChem CID24783091
Molecular FormulaC15H15BrClN5O2
Molecular Weight412.68 g/mol
Exact Mass411.01
IUPAC Name2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one
SMILESCOc1c(C)cc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(Br)c1C
InChIInChI=1S/C15H15BrClN5O2/c1-6-4-8(9(16)7(2)11(6)24-3)5-22-13-10(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21)
InChIKeyCHMFFGWQMNZKOD-UHFFFAOYSA-N
XLogP2.79
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one?
The IUPAC name of 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one (CID 24783091) is 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one.
What is the SMILES notation for 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one?
The canonical SMILES for 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one is COc1c(C)cc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(Br)c1C.
What is the InChIKey of 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one?
The InChIKey is CHMFFGWQMNZKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN5O2/c1-6-4-8(9(16)7(2)11(6)24-3)5-22-13-10(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21).
What are the key properties of 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one?
2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one has a molecular weight of 412.68 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one is sourced from PubChem (CID 24783091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).