5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one

C27H26ClF2N5O6 — CID 21089530

About 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one (PubChem CID 21089530) has the molecular formula C27H26ClF2N5O6 and a molecular weight of 589.98 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one
• PubChem CID: 21089530
• Molecular Formula: C27H26ClF2N5O6
• Molecular Weight: 589.98 g/mol
• Exact Mass: 589.15
• IUPAC Name: 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one
• SMILES: CNCC(=O)n1c(=O)n(C(=O)CC(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
• InChI: InChI=1S/C27H26ClF2N5O6/c1-27(2,40)10-21(36)35-20-8-15(4-7-19(20)34(26(35)39)22(37)11-31-3)12-33-14-32-24(23(28)25(33)38)41-13-16-5-6-17(29)9-18(16)30/h4-9,14,31,40H,10-13H2,1-3H3
• InChIKey: XKWURTYKRPHLBS-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 137.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.98
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one (CID 21089530) is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one.

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

The canonical SMILES for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one is CNCC(=O)n1c(=O)n(C(=O)CC(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.

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

The InChIKey is XKWURTYKRPHLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O6/c1-27(2,40)10-21(36)35-20-8-15(4-7-19(20)34(26(35)39)22(37)11-31-3)12-33-14-32-24(23(28)25(33)38)41-13-16-5-6-17(29)9-18(16)30/h4-9,14,31,40H,10-13H2,1-3H3.

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

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one has a molecular weight of 589.98 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one is sourced from PubChem (CID 21089530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).