N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide

C23H29FN6O5 — CID 54737245

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide (PubChem CID 54737245) has the molecular formula C23H29FN6O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide
• PubChem CID: 54737245
• Molecular Formula: C23H29FN6O5
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.22
• IUPAC Name: N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide
• SMILES: CN1CCN(C(=O)C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)CC1
• InChI: InChI=1S/C23H29FN6O5/c1-23(2,27-19(33)21(35)30-11-9-28(3)10-12-30)22-26-16(17(31)20(34)29(22)4)18(32)25-13-14-5-7-15(24)8-6-14/h5-8,31H,9-13H2,1-4H3,(H,25,32)(H,27,33)
• InChIKey: DPAFVBVGSXRSSW-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	3
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 N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide (CID 54737245) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide is CN1CCN(C(=O)C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)CC1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide?

The InChIKey is DPAFVBVGSXRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O5/c1-23(2,27-19(33)21(35)30-11-9-28(3)10-12-30)22-26-16(17(31)20(34)29(22)4)18(32)25-13-14-5-7-15(24)8-6-14/h5-8,31H,9-13H2,1-4H3,(H,25,32)(H,27,33).

What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide?

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 488.52 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54737245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).