2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione

C17H15BrN4O3 — CID 4893378

IUPAC2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2c1C
InChIInChI=1S/C17H15BrN4O3/c1-9-10(2)25-16-19-14-13(22(9)16)15(23)21(17(24)20(14)3)8-11-4-6-12(18)7-5-11/h4-7H,8H2,1-3H3
InChIKeyNMBMFGCUHIVTHO-UHFFFAOYSA-N
MW403.24 g/mol
LogP2.37
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione

2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 4893378) has the molecular formula C17H15BrN4O3 and a molecular weight of 403.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID4893378
Molecular FormulaC17H15BrN4O3
Molecular Weight403.24 g/mol
Exact Mass402.03
IUPAC Name2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2c1C
InChIInChI=1S/C17H15BrN4O3/c1-9-10(2)25-16-19-14-13(22(9)16)15(23)21(17(24)20(14)3)8-11-4-6-12(18)7-5-11/h4-7H,8H2,1-3H3
InChIKeyNMBMFGCUHIVTHO-UHFFFAOYSA-N
XLogP2.37
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione with MolForge

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Related Compounds

2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4897717
2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 44903765
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
(4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797903
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione
CID 16614626
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7520710
(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106147
8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 129249276
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 4893378) is 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione is Cc1oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2c1C.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is NMBMFGCUHIVTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3/c1-9-10(2)25-16-19-14-13(22(9)16)15(23)21(17(24)20(14)3)8-11-4-6-12(18)7-5-11/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 403.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 4893378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).