5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one

C₂₉H₄₃ClN₆O₄ — CID 135386588

About 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one

5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one (PubChem CID 135386588) has the molecular formula C₂₉H₄₃ClN₆O₄ and a molecular weight of 575.15 g/mol. Its IUPAC name is 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
• PubChem CID: 135386588
• Molecular Formula: C₂₉H₄₃ClN₆O₄
• Molecular Weight: 575.15 g/mol
• Exact Mass: 574.30
• IUPAC Name: 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
• SMILES: CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21
• InChI: InChI=1S/C29H43ClN6O4/c1-26(2,38)11-13-35-21-10-9-19(15-22(21)36(25(35)37)14-12-27(3,4)39)32-23-20(30)16-31-24(33-23)34-17-28(5,6)40-29(7,8)18-34/h9-10,15-16,38-39H,11-14,17-18H2,1-8H3,(H,31,32,33)
• InChIKey: LMAIOMLBVIYMHM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.15
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?

The IUPAC name of 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one (CID 135386588) is 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one.

What is the SMILES notation for 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?

The canonical SMILES for 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one is CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21.

What is the InChIKey of 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?

The InChIKey is LMAIOMLBVIYMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN6O4/c1-26(2,38)11-13-35-21-10-9-19(15-22(21)36(25(35)37)14-12-27(3,4)39)32-23-20(30)16-31-24(33-23)34-17-28(5,6)40-29(7,8)18-34/h9-10,15-16,38-39H,11-14,17-18H2,1-8H3,(H,31,32,33).

What are the key properties of 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?

5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one has a molecular weight of 575.15 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one is sourced from PubChem (CID 135386588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135386588 — identifiers, structure, computed properties (public domain)

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