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

C28H45N5O6S — CID 139638801

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

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide (PubChem CID 139638801) has the molecular formula C28H45N5O6S and a molecular weight of 579.76 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]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide
• PubChem CID: 139638801
• Molecular Formula: C28H45N5O6S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.31
• IUPAC Name: N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
• InChI: InChI=1S/C28H45N5O6S/c1-8-17-40(37,38)29-22-9-11-23(12-10-22)39-28(6,7)24(34)19-30-13-15-31(16-14-30)25-18-26(35)33(21(4)5)27(36)32(25)20(2)3/h9-12,18,20-21,24,29,34H,8,13-17,19H2,1-7H3
• InChIKey: DAKQKSKUMZLXRQ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 126.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide?

The IUPAC name of N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide (CID 139638801) is N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide.

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]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide?

The canonical SMILES for N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(OC(C)(C)C(O)CN2CCN(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]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide?

The InChIKey is DAKQKSKUMZLXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O6S/c1-8-17-40(37,38)29-22-9-11-23(12-10-22)39-28(6,7)24(34)19-30-13-15-31(16-14-30)25-18-26(35)33(21(4)5)27(36)32(25)20(2)3/h9-12,18,20-21,24,29,34H,8,13-17,19H2,1-7H3.

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]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide?

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide has a molecular weight of 579.76 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 139638801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).