5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one

C30H31N5O4S — CID 175602318

About 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one

5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 175602318) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one
• PubChem CID: 175602318
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one
• SMILES: CC(C)N1C(=O)N(Cc2nc[nH]c(=O)c2O)CC1c1ccc(C#Cc2ccc(C(=O)N3CCSCC3)cc2)cc1
• InChI: InChI=1S/C30H31N5O4S/c1-20(2)35-26(18-34(30(35)39)17-25-27(36)28(37)32-19-31-25)23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)29(38)33-13-15-40-16-14-33/h5-12,19-20,26,36H,13-18H2,1-2H3,(H,31,32,37)
• InChIKey: QNLOKPHUTSLHSX-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one?

The IUPAC name of 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one (CID 175602318) is 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one?

The canonical SMILES for 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one is CC(C)N1C(=O)N(Cc2nc[nH]c(=O)c2O)CC1c1ccc(C#Cc2ccc(C(=O)N3CCSCC3)cc2)cc1.

What is the InChIKey of 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one?

The InChIKey is QNLOKPHUTSLHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-20(2)35-26(18-34(30(35)39)17-25-27(36)28(37)32-19-31-25)23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)29(38)33-13-15-40-16-14-33/h5-12,19-20,26,36H,13-18H2,1-2H3,(H,31,32,37).

What are the key properties of 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one?

5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 557.68 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[[2-oxo-3-propan-2-yl-4-[4-[2-[4-(thiomorpholine-4-carbonyl)phenyl]ethynyl]phenyl]imidazolidin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 175602318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).