4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one

C27H30N4O3 — CID 156777918

About 4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one

4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 156777918) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 156777918
• Molecular Formula: C27H30N4O3
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: 4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: COC1CCN(Cc2ccc(C#Cc3ccc(C(N)Cc4nc[nH]c(=O)c4O)cc3)cc2)CC1
• InChI: InChI=1S/C27H30N4O3/c1-34-23-12-14-31(15-13-23)17-21-6-4-19(5-7-21)2-3-20-8-10-22(11-9-20)24(28)16-25-26(32)27(33)30-18-29-25/h4-11,18,23-24,32H,12-17,28H2,1H3,(H,29,30,33)
• InChIKey: XTTJCSFEMLRSBX-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 104.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
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-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one (CID 156777918) is 4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one is COC1CCN(Cc2ccc(C#Cc3ccc(C(N)Cc4nc[nH]c(=O)c4O)cc3)cc2)CC1.

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

The InChIKey is XTTJCSFEMLRSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-34-23-12-14-31(15-13-23)17-21-6-4-19(5-7-21)2-3-20-8-10-22(11-9-20)24(28)16-25-26(32)27(33)30-18-29-25/h4-11,18,23-24,32H,12-17,28H2,1H3,(H,29,30,33).

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

4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 458.56 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-2-[4-[2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 156777918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).