2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

C23H27ClFN6O3+ — CID 145073581

About 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide (PubChem CID 145073581) has the molecular formula C23H27ClFN6O3+ and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• PubChem CID: 145073581
• Molecular Formula: C23H27ClFN6O3+
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.18
• IUPAC Name: 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• SMILES: CN1CCC(CNC(=O)CNCc2nccc3c(=O)[nH]c(COc4ccc(F)c(Cl)c4)[nH+]c23)C1
• InChI: InChI=1S/C23H26ClFN6O3/c1-31-7-5-14(12-31)9-28-21(32)11-26-10-19-22-16(4-6-27-19)23(33)30-20(29-22)13-34-15-2-3-18(25)17(24)8-15/h2-4,6,8,14,26H,5,7,9-13H2,1H3,(H,28,32)(H,29,30,33)/p+1
• InChIKey: XAPNITSZMAYFTR-UHFFFAOYSA-O
• XLogP: 1.27
• TPSA: 113.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide?

The IUPAC name of 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide (CID 145073581) is 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide.

What is the SMILES notation for 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide?

The canonical SMILES for 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide is CN1CCC(CNC(=O)CNCc2nccc3c(=O)[nH]c(COc4ccc(F)c(Cl)c4)[nH+]c23)C1.

What is the InChIKey of 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide?

The InChIKey is XAPNITSZMAYFTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26ClFN6O3/c1-31-7-5-14(12-31)9-28-21(32)11-26-10-19-22-16(4-6-27-19)23(33)30-20(29-22)13-34-15-2-3-18(25)17(24)8-15/h2-4,6,8,14,26H,5,7,9-13H2,1H3,(H,28,32)(H,29,30,33)/p+1.

What are the key properties of 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide?

2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide has a molecular weight of 489.96 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 145073581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).