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

C24H32N6O6 — CID 154998606

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

[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 154998606) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 154998606
• Molecular Formula: C24H32N6O6
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.24
• IUPAC Name: [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CCC(O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)O)CC3)nc2=O)cc1
• InChI: InChI=1S/C24H32N6O6/c1-4-18(31)15-16-5-7-17(8-6-16)30-10-9-19(26-22(30)34)25-21(33)29-13-11-28(12-14-29)20(32)24(2,3)27-23(35)36/h5-10,18,27,31H,4,11-15H2,1-3H3,(H,35,36)(H,25,26,33,34)
• InChIKey: MPEJZLCJBHSNCB-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 157.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 154998606) is [1-[4-[[1-[4-(2-hydroxybutyl)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-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is CCC(O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)O)CC3)nc2=O)cc1.

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

The InChIKey is MPEJZLCJBHSNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-4-18(31)15-16-5-7-17(8-6-16)30-10-9-19(26-22(30)34)25-21(33)29-13-11-28(12-14-29)20(32)24(2,3)27-23(35)36/h5-10,18,27,31H,4,11-15H2,1-3H3,(H,35,36)(H,25,26,33,34).

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

[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 500.56 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 154998606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).