6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C22H18BrN5O2 — CID 1039534

IUPAC6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1Br
InChIInChI=1S/C22H18BrN5O2/c1-13-9-10-15(11-16(13)23)28-17(14-7-5-4-6-8-14)12-27-18-19(24-21(27)28)25(2)22(30)26(3)20(18)29/h4-12H,1-3H3
InChIKeyCXFTTYUESXHVDU-UHFFFAOYSA-N
MW464.32 g/mol
LogP3.41
Rot. Bonds2

About 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 1039534) has the molecular formula C22H18BrN5O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID1039534
Molecular FormulaC22H18BrN5O2
Molecular Weight464.32 g/mol
Exact Mass463.06
IUPAC Name6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1Br
InChIInChI=1S/C22H18BrN5O2/c1-13-9-10-15(11-16(13)23)28-17(14-7-5-4-6-8-14)12-27-18-19(24-21(27)28)25(2)22(30)26(3)20(18)29/h4-12H,1-3H3
InChIKeyCXFTTYUESXHVDU-UHFFFAOYSA-N
XLogP3.41
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 1039534) is 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1Br.
What is the InChIKey of 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is CXFTTYUESXHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O2/c1-13-9-10-15(11-16(13)23)28-17(14-7-5-4-6-8-14)12-27-18-19(24-21(27)28)25(2)22(30)26(3)20(18)29/h4-12H,1-3H3.
What are the key properties of 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 464.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1039534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).