5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one

C30H34N4O4 — CID 146447220

About 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one

5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one (PubChem CID 146447220) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one
• PubChem CID: 146447220
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one
• SMILES: COC1CN(C[C@@H](Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1
• InChI: InChI=1S/C30H34N4O4/c1-37-27-19-34(20-27)18-26(16-28-29(35)30(36)32-21-31-28)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)17-33-12-14-38-15-13-33/h4-11,21,26-27,35H,12-20H2,1H3,(H,31,32,36)/t26-/m1/s1
• InChIKey: URSRZHWEVLNDNY-AREMUKBSSA-N
• XLogP: 2.36
• TPSA: 90.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one?

The IUPAC name of 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one (CID 146447220) is 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one?

The canonical SMILES for 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one is COC1CN(C[C@@H](Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1.

What is the InChIKey of 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one?

The InChIKey is URSRZHWEVLNDNY-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-37-27-19-34(20-27)18-26(16-28-29(35)30(36)32-21-31-28)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)17-33-12-14-38-15-13-33/h4-11,21,26-27,35H,12-20H2,1H3,(H,31,32,36)/t26-/m1/s1.

What are the key properties of 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one?

5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one has a molecular weight of 514.63 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146447220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).