[1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

C23H28N6O7 — CID 175195678

About [1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

[1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (PubChem CID 175195678) has the molecular formula C23H28N6O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is [1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
• PubChem CID: 175195678
• Molecular Formula: C23H28N6O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: [1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
• SMILES: COc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)ccc1CC=O
• InChI: InChI=1S/C23H28N6O7/c1-23(2,36-20(24)32)19(31)27-9-11-28(12-10-27)21(33)25-18-6-8-29(22(34)26-18)16-5-4-15(7-13-30)17(14-16)35-3/h4-6,8,13-14H,7,9-12H2,1-3H3,(H2,24,32)(H,25,26,33,34)
• InChIKey: WVBVUUIQHNJVOE-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 166.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (CID 175195678) is [1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.

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

The canonical SMILES for [1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is COc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)ccc1CC=O.

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

The InChIKey is WVBVUUIQHNJVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O7/c1-23(2,36-20(24)32)19(31)27-9-11-28(12-10-27)21(33)25-18-6-8-29(22(34)26-18)16-5-4-15(7-13-30)17(14-16)35-3/h4-6,8,13-14H,7,9-12H2,1-3H3,(H2,24,32)(H,25,26,33,34).

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

[1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate has a molecular weight of 500.51 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175195678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).