3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

C29H31ClF2N4O6 — CID 21089103

About 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089103) has the molecular formula C29H31ClF2N4O6 and a molecular weight of 605.04 g/mol. Its IUPAC name is 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
• PubChem CID: 21089103
• Molecular Formula: C29H31ClF2N4O6
• Molecular Weight: 605.04 g/mol
• Exact Mass: 604.19
• IUPAC Name: 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
• SMILES: CC(C)(O)CC(=O)N1CN(C(=O)CC(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
• InChI: InChI=1S/C29H31ClF2N4O6/c1-28(2,40)11-23(37)35-16-36(24(38)12-29(3,4)41)22-9-17(5-8-21(22)35)13-34-15-33-26(25(30)27(34)39)42-14-18-6-7-19(31)10-20(18)32/h5-10,15,40-41H,11-14,16H2,1-4H3
• InChIKey: LTBHODUONLQYEF-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 125.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?

The IUPAC name of 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089103) is 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

What is the SMILES notation for 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?

The canonical SMILES for 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CC(C)(O)CC(=O)N1CN(C(=O)CC(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.

What is the InChIKey of 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?

The InChIKey is LTBHODUONLQYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O6/c1-28(2,40)11-23(37)35-16-36(24(38)12-29(3,4)41)22-9-17(5-8-21(22)35)13-34-15-33-26(25(30)27(34)39)42-14-18-6-7-19(31)10-20(18)32/h5-10,15,40-41H,11-14,16H2,1-4H3.

What are the key properties of 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?

3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 605.04 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,3-bis(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).