[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid

C23H28N6O7 — CID 154997833

About [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid

[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid (PubChem CID 154997833) has the molecular formula C23H28N6O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid
• PubChem CID: 154997833
• Molecular Formula: C23H28N6O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid
• SMILES: CC(=O)COc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)O)CC3)nc2=O)cc1
• InChI: InChI=1S/C23H28N6O7/c1-15(30)14-36-17-6-4-16(5-7-17)29-9-8-18(25-21(29)33)24-20(32)28-12-10-27(11-13-28)19(31)23(2,3)26-22(34)35/h4-9,26H,10-14H2,1-3H3,(H,34,35)(H,24,25,32,33)
• InChIKey: FTVUIYPOMMWCAK-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 163.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid?

The IUPAC name of [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid (CID 154997833) is [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid.

What is the SMILES notation for [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid?

The canonical SMILES for [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid is CC(=O)COc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)O)CC3)nc2=O)cc1.

What is the InChIKey of [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid?

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

What are the key properties of [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid?

[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid has a molecular weight of 500.51 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 154997833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).