1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile

C30H31N5O3 — CID 146447406

About 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile

1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile (PubChem CID 146447406) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile
• PubChem CID: 146447406
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile
• SMILES: N#CC1CN(CC(Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1
• InChI: InChI=1S/C30H31N5O3/c31-16-25-18-35(19-25)20-27(15-28-29(36)30(37)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-38-14-12-34/h3-10,21,25,27,36H,11-15,17-20H2,(H,32,33,37)
• InChIKey: RVSQDMFHNYKDPF-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 105.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.49
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 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile (CID 146447406) is 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile.

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

The canonical SMILES for 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile is N#CC1CN(CC(Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1.

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

The InChIKey is RVSQDMFHNYKDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c31-16-25-18-35(19-25)20-27(15-28-29(36)30(37)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-38-14-12-34/h3-10,21,25,27,36H,11-15,17-20H2,(H,32,33,37).

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

1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile has a molecular weight of 509.61 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile is sourced from PubChem (CID 146447406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).