4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

C28H33FN4O3 — CID 142470922

About 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 142470922) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 142470922
• Molecular Formula: C28H33FN4O3
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25
• IUPAC Name: 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: COCCN(C)Cc1ccc(C#Cc2ccc(CC(CNCCF)c3nc[nH]c(=O)c3O)cc2)cc1
• InChI: InChI=1S/C28H33FN4O3/c1-33(15-16-36-2)19-24-11-7-22(8-12-24)4-3-21-5-9-23(10-6-21)17-25(18-30-14-13-29)26-27(34)28(35)32-20-31-26/h5-12,20,25,30,34H,13-19H2,1-2H3,(H,31,32,35)
• InChIKey: VAKQDGPAQVSSJN-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	2.84
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-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (CID 142470922) is 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

The canonical SMILES for 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is COCCN(C)Cc1ccc(C#Cc2ccc(CC(CNCCF)c3nc[nH]c(=O)c3O)cc2)cc1.

What is the InChIKey of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

The InChIKey is VAKQDGPAQVSSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-33(15-16-36-2)19-24-11-7-22(8-12-24)4-3-21-5-9-23(10-6-21)17-25(18-30-14-13-29)26-27(34)28(35)32-20-31-26/h5-12,20,25,30,34H,13-19H2,1-2H3,(H,31,32,35).

What are the key properties of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 492.60 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 142470922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).