1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

C22H21BrN6O4 — CID 137074171

About 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 137074171) has the molecular formula C22H21BrN6O4 and a molecular weight of 513.35 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 137074171
• Molecular Formula: C22H21BrN6O4
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.08
• IUPAC Name: 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
• SMILES: Cc1c(Br)ccc(-n2c(O)c(/C=N/c3cc4[nH]c(=O)[nH]c4cc3N(C)C)c(=O)[nH]c2=O)c1C
• InChI: InChI=1S/C22H21BrN6O4/c1-10-11(2)17(6-5-13(10)23)29-20(31)12(19(30)27-22(29)33)9-24-16-7-14-15(26-21(32)25-14)8-18(16)28(3)4/h5-9,31H,1-4H3,(H2,25,26,32)(H,27,30,33)/b24-9+
• InChIKey: GMQNMYLKCVCERP-PGGKNCGUSA-N
• XLogP: 2.60
• TPSA: 139.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?

The IUPAC name of 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 137074171) is 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

What is the SMILES notation for 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?

The canonical SMILES for 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is Cc1c(Br)ccc(-n2c(O)c(/C=N/c3cc4[nH]c(=O)[nH]c4cc3N(C)C)c(=O)[nH]c2=O)c1C.

What is the InChIKey of 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?

The InChIKey is GMQNMYLKCVCERP-PGGKNCGUSA-N. The full InChI is InChI=1S/C22H21BrN6O4/c1-10-11(2)17(6-5-13(10)23)29-20(31)12(19(30)27-22(29)33)9-24-16-7-14-15(26-21(32)25-14)8-18(16)28(3)4/h5-9,31H,1-4H3,(H2,25,26,32)(H,27,30,33)/b24-9+.

What are the key properties of 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?

1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 513.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137074171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).