4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide

C30H49N5O5S — CID 139639148

About 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide

4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide (PubChem CID 139639148) has the molecular formula C30H49N5O5S and a molecular weight of 591.82 g/mol. Its IUPAC name is 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide
• PubChem CID: 139639148
• Molecular Formula: C30H49N5O5S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.35
• IUPAC Name: 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide
• SMILES: CCCCCNS(=O)(=O)c1ccc(OC(C)(C)CCN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
• InChI: InChI=1S/C30H49N5O5S/c1-8-9-10-16-31-41(38,39)26-13-11-25(12-14-26)40-30(6,7)15-17-32-18-20-33(21-19-32)27-22-28(36)35(24(4)5)29(37)34(27)23(2)3/h11-14,22-24,31H,8-10,15-21H2,1-7H3
• InChIKey: ADQIXGFDTAYVNE-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide?

The IUPAC name of 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide (CID 139639148) is 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide?

The canonical SMILES for 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1ccc(OC(C)(C)CCN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1.

What is the InChIKey of 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide?

The InChIKey is ADQIXGFDTAYVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O5S/c1-8-9-10-16-31-41(38,39)26-13-11-25(12-14-26)40-30(6,7)15-17-32-18-20-33(21-19-32)27-22-28(36)35(24(4)5)29(37)34(27)23(2)3/h11-14,22-24,31H,8-10,15-21H2,1-7H3.

What are the key properties of 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide?

4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide has a molecular weight of 591.82 g/mol, XLogP of 4.01, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide is sourced from PubChem (CID 139639148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).