2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

C16H14BrN4O3+ — CID 78370316

IUPAC2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(o1)N=C1C2C(=O)N(Cc2ccc(Br)cc2)C(=O)N1C
InChIInChI=1S/C16H14BrN4O3/c1-9-7-20-12-13(18-15(20)24-9)19(2)16(23)21(14(12)22)8-10-3-5-11(17)6-4-10/h3-7,12H,8H2,1-2H3/q+1
InChIKeyPBVDSNVPDKFPIK-UHFFFAOYSA-N
MW390.22 g/mol
LogP2.32
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 78370316) has the molecular formula C16H14BrN4O3+ and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID78370316
Molecular FormulaC16H14BrN4O3+
Molecular Weight390.22 g/mol
Exact Mass389.02
IUPAC Name2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(o1)N=C1C2C(=O)N(Cc2ccc(Br)cc2)C(=O)N1C
InChIInChI=1S/C16H14BrN4O3/c1-9-7-20-12-13(18-15(20)24-9)19(2)16(23)21(14(12)22)8-10-3-5-11(17)6-4-10/h3-7,12H,8H2,1-2H3/q+1
InChIKeyPBVDSNVPDKFPIK-UHFFFAOYSA-N
XLogP2.32
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328479
4,7-dimethyl-2-[(4-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74690219
7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280310
1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 75118096
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione
CID 74526090
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413630
2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280413

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 78370316) is 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is Cc1c[n+]2c(o1)N=C1C2C(=O)N(Cc2ccc(Br)cc2)C(=O)N1C.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is PBVDSNVPDKFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN4O3/c1-9-7-20-12-13(18-15(20)24-9)19(2)16(23)21(14(12)22)8-10-3-5-11(17)6-4-10/h3-7,12H,8H2,1-2H3/q+1.
What are the key properties of 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 390.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 78370316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).