N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide

C31H30BrN5O3 — CID 166347714

IUPACN-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide
SMILESCc1cc(Br)cc(C)c1CN(C)C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C31H30BrN5O3/c1-21-14-25(32)15-22(2)26(21)18-34(3)27(38)19-37-30(39)28-29(33-20-35(28)16-23-10-6-4-7-11-23)36(31(37)40)17-24-12-8-5-9-13-24/h4-15,20H,16-19H2,1-3H3
InChIKeyJMOKAMHFLNXWIK-UHFFFAOYSA-N
MW600.52 g/mol
LogP4.49
Rot. Bonds8

About N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide

N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide (PubChem CID 166347714) has the molecular formula C31H30BrN5O3 and a molecular weight of 600.52 g/mol. Its IUPAC name is N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide
PubChem CID166347714
Molecular FormulaC31H30BrN5O3
Molecular Weight600.52 g/mol
Exact Mass599.15
IUPAC NameN-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide
SMILESCc1cc(Br)cc(C)c1CN(C)C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C31H30BrN5O3/c1-21-14-25(32)15-22(2)26(21)18-34(3)27(38)19-37-30(39)28-29(33-20-35(28)16-23-10-6-4-7-11-23)36(31(37)40)17-24-12-8-5-9-13-24/h4-15,20H,16-19H2,1-3H3
InChIKeyJMOKAMHFLNXWIK-UHFFFAOYSA-N
XLogP4.49
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide (CID 166347714) is N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The canonical SMILES for N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide is Cc1cc(Br)cc(C)c1CN(C)C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The InChIKey is JMOKAMHFLNXWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN5O3/c1-21-14-25(32)15-22(2)26(21)18-34(3)27(38)19-37-30(39)28-29(33-20-35(28)16-23-10-6-4-7-11-23)36(31(37)40)17-24-12-8-5-9-13-24/h4-15,20H,16-19H2,1-3H3.
What are the key properties of N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide has a molecular weight of 600.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide is sourced from PubChem (CID 166347714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).