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

C32H51N5O4 — CID 139639021

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

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide (PubChem CID 139639021) has the molecular formula C32H51N5O4 and a molecular weight of 569.79 g/mol. Its IUPAC name is N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide
• PubChem CID: 139639021
• Molecular Formula: C32H51N5O4
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.39
• IUPAC Name: N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide
• SMILES: CCCCCCC(=O)Nc1ccc(OC(C)(C)CCN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
• InChI: InChI=1S/C32H51N5O4/c1-8-9-10-11-12-28(38)33-26-13-15-27(16-14-26)41-32(6,7)17-18-34-19-21-35(22-20-34)29-23-30(39)37(25(4)5)31(40)36(29)24(2)3/h13-16,23-25H,8-12,17-22H2,1-7H3,(H,33,38)
• InChIKey: UOJRJXILFYUXRS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 88.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide (CID 139639021) is N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide.

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

The canonical SMILES for N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide is CCCCCCC(=O)Nc1ccc(OC(C)(C)CCN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1.

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

The InChIKey is UOJRJXILFYUXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O4/c1-8-9-10-11-12-28(38)33-26-13-15-27(16-14-26)41-32(6,7)17-18-34-19-21-35(22-20-34)29-23-30(39)37(25(4)5)31(40)36(29)24(2)3/h13-16,23-25H,8-12,17-22H2,1-7H3,(H,33,38).

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

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide has a molecular weight of 569.79 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide is sourced from PubChem (CID 139639021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).