[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

C22H25FN6O6 — CID 154997995

About [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 154997995) has the molecular formula C22H25FN6O6 and a molecular weight of 488.48 g/mol. Its IUPAC name is [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 154997995
• Molecular Formula: C22H25FN6O6
• Molecular Weight: 488.48 g/mol
• Exact Mass: 488.18
• IUPAC Name: [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CC(C)(NC(=O)O)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CC=O)c(F)c3)c(=O)n2)CC1
• InChI: InChI=1S/C22H25FN6O6/c1-22(2,26-21(34)35)18(31)27-8-10-28(11-9-27)19(32)24-17-5-7-29(20(33)25-17)15-4-3-14(6-12-30)16(23)13-15/h3-5,7,12-13,26H,6,8-11H2,1-2H3,(H,34,35)(H,24,25,32,33)
• InChIKey: OJVLFGNMQQOWIY-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 153.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.48
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 154997995) is [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is CC(C)(NC(=O)O)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CC=O)c(F)c3)c(=O)n2)CC1.

What is the InChIKey of [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is OJVLFGNMQQOWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O6/c1-22(2,26-21(34)35)18(31)27-8-10-28(11-9-27)19(32)24-17-5-7-29(20(33)25-17)15-4-3-14(6-12-30)16(23)13-15/h3-5,7,12-13,26H,6,8-11H2,1-2H3,(H,34,35)(H,24,25,32,33).

What are the key properties of [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 488.48 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 154997995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).