1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione

C22H19BrN6O4 — CID 137073262

About 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione

1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 137073262) has the molecular formula C22H19BrN6O4 and a molecular weight of 511.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
• PubChem CID: 137073262
• Molecular Formula: C22H19BrN6O4
• Molecular Weight: 511.34 g/mol
• Exact Mass: 510.07
• IUPAC Name: 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
• SMILES: O=c1[nH]c2cc(/N=C/c3c(O)n(-c4ccc(Br)cc4)c(=O)[nH]c3=O)c(N3CCCC3)cc2[nH]1
• InChI: InChI=1S/C22H19BrN6O4/c23-12-3-5-13(6-4-12)29-20(31)14(19(30)27-22(29)33)11-24-17-9-15-16(26-21(32)25-15)10-18(17)28-7-1-2-8-28/h3-6,9-11,31H,1-2,7-8H2,(H2,25,26,32)(H,27,30,33)/b24-11+
• InChIKey: CLGYZEWKZCUKOQ-BHGWPJFGSA-N
• XLogP: 2.51
• 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	511.34
LogP ≤ 5	2.51
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-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?

The IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione (CID 137073262) is 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione is O=c1[nH]c2cc(/N=C/c3c(O)n(-c4ccc(Br)cc4)c(=O)[nH]c3=O)c(N3CCCC3)cc2[nH]1.

What is the InChIKey of 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?

The InChIKey is CLGYZEWKZCUKOQ-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H19BrN6O4/c23-12-3-5-13(6-4-12)29-20(31)14(19(30)27-22(29)33)11-24-17-9-15-16(26-21(32)25-15)10-18(17)28-7-1-2-8-28/h3-6,9-11,31H,1-2,7-8H2,(H2,25,26,32)(H,27,30,33)/b24-11+.

What are the key properties of 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?

1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 511.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 137073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).