3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione

C24H19Cl3N6O3 — CID 135754635

About 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione

3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione (PubChem CID 135754635) has the molecular formula C24H19Cl3N6O3 and a molecular weight of 545.81 g/mol. Its IUPAC name is 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione
• PubChem CID: 135754635
• Molecular Formula: C24H19Cl3N6O3
• Molecular Weight: 545.81 g/mol
• Exact Mass: 544.06
• IUPAC Name: 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione
• SMILES: CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(N4C(=O)CNC4=O)cc3)[nH]c(=O)c12
• InChI: InChI=1S/C24H19Cl3N6O3/c1-11(2)20-19-22(33(31-20)21-15(26)8-13(25)9-16(21)27)29-17(30-23(19)35)7-12-3-5-14(6-4-12)32-18(34)10-28-24(32)36/h3-6,8-9,11H,7,10H2,1-2H3,(H,28,36)(H,29,30,35)
• InChIKey: JTRSIIAKQMBDEI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.81
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione (CID 135754635) is 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione is CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(N4C(=O)CNC4=O)cc3)[nH]c(=O)c12.

What is the InChIKey of 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione?

The InChIKey is JTRSIIAKQMBDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N6O3/c1-11(2)20-19-22(33(31-20)21-15(26)8-13(25)9-16(21)27)29-17(30-23(19)35)7-12-3-5-14(6-4-12)32-18(34)10-28-24(32)36/h3-6,8-9,11H,7,10H2,1-2H3,(H,28,36)(H,29,30,35).

What are the key properties of 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione?

3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione has a molecular weight of 545.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 135754635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).