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

C25H22ClF2N5O6 — CID 21089508

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

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one (PubChem CID 21089508) has the molecular formula C25H22ClF2N5O6 and a molecular weight of 561.93 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one
• PubChem CID: 21089508
• Molecular Formula: C25H22ClF2N5O6
• Molecular Weight: 561.93 g/mol
• Exact Mass: 561.12
• IUPAC Name: 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one
• SMILES: CNCC(=O)n1c(=O)n(C(=O)CCO)c2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
• InChI: InChI=1S/C25H22ClF2N5O6/c1-29-10-21(36)33-19-8-14(2-5-18(19)32(25(33)38)20(35)6-7-34)11-31-13-30-23(22(26)24(31)37)39-12-15-3-4-16(27)9-17(15)28/h2-5,8-9,13,29,34H,6-7,10-12H2,1H3
• InChIKey: FFRAAJLFBOTTOD-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 137.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.93
LogP ≤ 5	1.80
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]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one?

The IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one (CID 21089508) is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[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]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one?

The canonical SMILES for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one is CNCC(=O)n1c(=O)n(C(=O)CCO)c2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21.

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

The InChIKey is FFRAAJLFBOTTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O6/c1-29-10-21(36)33-19-8-14(2-5-18(19)32(25(33)38)20(35)6-7-34)11-31-13-30-23(22(26)24(31)37)39-12-15-3-4-16(27)9-17(15)28/h2-5,8-9,13,29,34H,6-7,10-12H2,1H3.

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

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one has a molecular weight of 561.93 g/mol, XLogP of 1.80, 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]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one is sourced from PubChem (CID 21089508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).