9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

C22H27FN6O5 — CID 54686291

About 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54686291) has the molecular formula C22H27FN6O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 54686291
• Molecular Formula: C22H27FN6O5
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.20
• IUPAC Name: 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
• SMILES: CN(C)CC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1C(=O)C(=O)N(C)C
• InChI: InChI=1S/C22H27FN6O5/c1-26(2)12-15-18-25-16(19(31)24-11-13-5-7-14(23)8-6-13)17(30)20(32)29(18)10-9-28(15)22(34)21(33)27(3)4/h5-8,15,30H,9-12H2,1-4H3,(H,24,31)
• InChIKey: HBZIVPUCFKUQJE-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54686291) is 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is CN(C)CC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1C(=O)C(=O)N(C)C.

What is the InChIKey of 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is HBZIVPUCFKUQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O5/c1-26(2)12-15-18-25-16(19(31)24-11-13-5-7-14(23)8-6-13)17(30)20(32)29(18)10-9-28(15)22(34)21(33)27(3)4/h5-8,15,30H,9-12H2,1-4H3,(H,24,31).

What are the key properties of 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?

9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 474.49 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54686291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).