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

C31H36N4O3 — CID 165387270

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

4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 165387270) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 165387270
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: COC1CN(Cc2ccc(C#Cc3ccc(C(CNCCC4CC4)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
• InChI: InChI=1S/C31H36N4O3/c1-38-28-19-35(20-28)18-25-8-6-22(7-9-25)2-3-23-10-12-26(13-11-23)27(17-32-15-14-24-4-5-24)16-29-30(36)31(37)34-21-33-29/h6-13,21,24,27-28,32,36H,4-5,14-20H2,1H3,(H,33,34,37)
• InChIKey: TYVODPFSOUFDGF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 165387270) is 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is COC1CN(Cc2ccc(C#Cc3ccc(C(CNCCC4CC4)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.

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

The InChIKey is TYVODPFSOUFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-38-28-19-35(20-28)18-25-8-6-22(7-9-25)2-3-23-10-12-26(13-11-23)27(17-32-15-14-24-4-5-24)16-29-30(36)31(37)34-21-33-29/h6-13,21,24,27-28,32,36H,4-5,14-20H2,1H3,(H,33,34,37).

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

4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 512.65 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-cyclopropylethylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 165387270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).