6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C16H16BrN5O2 — CID 155563189

IUPAC6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n2CCN3Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C16H16BrN5O2/c1-19-13-12(14(23)20(2)16(19)24)22-8-7-21(15(22)18-13)9-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3
InChIKeyPABAXIXJXJGVMS-UHFFFAOYSA-N
MW390.24 g/mol
LogP1.22
Rot. Bonds2

About 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 155563189) has the molecular formula C16H16BrN5O2 and a molecular weight of 390.24 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID155563189
Molecular FormulaC16H16BrN5O2
Molecular Weight390.24 g/mol
Exact Mass389.05
IUPAC Name6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n2CCN3Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C16H16BrN5O2/c1-19-13-12(14(23)20(2)16(19)24)22-8-7-21(15(22)18-13)9-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3
InChIKeyPABAXIXJXJGVMS-UHFFFAOYSA-N
XLogP1.22
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 155563189) is 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n2CCN3Cc2ccccc2Br)n(C)c1=O.
What is the InChIKey of 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PABAXIXJXJGVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2/c1-19-13-12(14(23)20(2)16(19)24)22-8-7-21(15(22)18-13)9-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3.
What are the key properties of 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 390.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 155563189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).