tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C25H38N6O6 — CID 168971240

About tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 168971240) has the molecular formula C25H38N6O6 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 168971240
• Molecular Formula: C25H38N6O6
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(C3=CCC(CO)CC3)c(=O)n2)CC1
• InChI: InChI=1S/C25H38N6O6/c1-24(2,3)37-23(36)28-25(4,5)20(33)29-12-14-30(15-13-29)21(34)26-19-10-11-31(22(35)27-19)18-8-6-17(16-32)7-9-18/h8,10-11,17,32H,6-7,9,12-16H2,1-5H3,(H,28,36)(H,26,27,34,35)
• InChIKey: IJAGGDDAQNUKBT-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 168971240) is tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(C3=CCC(CO)CC3)c(=O)n2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is IJAGGDDAQNUKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O6/c1-24(2,3)37-23(36)28-25(4,5)20(33)29-12-14-30(15-13-29)21(34)26-19-10-11-31(22(35)27-19)18-8-6-17(16-32)7-9-18/h8,10-11,17,32H,6-7,9,12-16H2,1-5H3,(H,28,36)(H,26,27,34,35).

What are the key properties of tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 518.62 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 168971240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).