4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

C29H28F2N4O4 — CID 142470873

About 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 142470873) has the molecular formula C29H28F2N4O4 and a molecular weight of 534.56 g/mol. Its IUPAC name is 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 142470873
• Molecular Formula: C29H28F2N4O4
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.21
• IUPAC Name: 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: O=C(C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O)N1CC(F)(F)C1
• InChI: InChI=1S/C29H28F2N4O4/c30-29(31)17-35(18-29)28(38)24(25-26(36)27(37)33-19-32-25)15-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)16-34-11-13-39-14-12-34/h3-10,19,24,36H,11-18H2,(H,32,33,37)
• InChIKey: UBNRAGIACNKHMD-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	2.51
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 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (CID 142470873) is 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is O=C(C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O)N1CC(F)(F)C1.

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

The InChIKey is UBNRAGIACNKHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O4/c30-29(31)17-35(18-29)28(38)24(25-26(36)27(37)33-19-32-25)15-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)16-34-11-13-39-14-12-34/h3-10,19,24,36H,11-18H2,(H,32,33,37).

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

4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 534.56 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,3-difluoroazetidin-1-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1-oxopropan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 142470873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).