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

C26H41N5O5S — CID 139639086

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]methanesulfonamide

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]methanesulfonamide (PubChem CID 139639086) has the molecular formula C26H41N5O5S and a molecular weight of 535.71 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]methanesulfonamide.

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]methanesulfonamide
• PubChem CID: 139639086
• Molecular Formula: C26H41N5O5S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.28
• 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]methanesulfonamide
• SMILES: CC(C)n1c(N2CCN(CCC(C)(C)Oc3ccc(NS(C)(=O)=O)cc3)CC2)cc(=O)n(C(C)C)c1=O
• InChI: InChI=1S/C26H41N5O5S/c1-19(2)30-23(18-24(32)31(20(3)4)25(30)33)29-16-14-28(15-17-29)13-12-26(5,6)36-22-10-8-21(9-11-22)27-37(7,34)35/h8-11,18-20,27H,12-17H2,1-7H3
• InChIKey: YDIHQHMZQLTOQJ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]methanesulfonamide?

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]methanesulfonamide (CID 139639086) 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]methanesulfonamide.

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]methanesulfonamide?

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]methanesulfonamide is CC(C)n1c(N2CCN(CCC(C)(C)Oc3ccc(NS(C)(=O)=O)cc3)CC2)cc(=O)n(C(C)C)c1=O.

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]methanesulfonamide?

The InChIKey is YDIHQHMZQLTOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O5S/c1-19(2)30-23(18-24(32)31(20(3)4)25(30)33)29-16-14-28(15-17-29)13-12-26(5,6)36-22-10-8-21(9-11-22)27-37(7,34)35/h8-11,18-20,27H,12-17H2,1-7H3.

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]methanesulfonamide?

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]methanesulfonamide has a molecular weight of 535.71 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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]methanesulfonamide is sourced from PubChem (CID 139639086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).