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

C25H21ClF2N4O6 — CID 21089039

IUPAC1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(=O)C(C)(C)O)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C25H21ClF2N4O6/c1-13(33)31-19-7-4-14(8-20(19)32(24(31)36)22(34)25(2,3)37)10-30-11-17(26)21(29-23(30)35)38-12-15-5-6-16(27)9-18(15)28/h4-9,11,37H,10,12H2,1-3H3
InChIKeyUBWIHJLDYHUZCY-UHFFFAOYSA-N
MW546.91 g/mol
LogP2.99
Rot. Bonds6

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

1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one (PubChem CID 21089039) has the molecular formula C25H21ClF2N4O6 and a molecular weight of 546.91 g/mol. Its IUPAC name is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one
PubChem CID21089039
Molecular FormulaC25H21ClF2N4O6
Molecular Weight546.91 g/mol
Exact Mass546.11
IUPAC Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(=O)C(C)(C)O)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C25H21ClF2N4O6/c1-13(33)31-19-7-4-14(8-20(19)32(24(31)36)22(34)25(2,3)37)10-30-11-17(26)21(29-23(30)35)38-12-15-5-6-16(27)9-18(15)28/h4-9,11,37H,10,12H2,1-3H3
InChIKeyUBWIHJLDYHUZCY-UHFFFAOYSA-N
XLogP2.99
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1,3-Diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one
CID 21089036
3-acetyl-6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one
CID 21089038
1-Acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one
CID 21089040
1-Acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one
CID 21089041
1-Acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one
CID 21089042
1-Acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one
CID 21089043
1-Acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one
CID 21089044
3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one
CID 21089045
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
3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089122
3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089123
3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089128

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one?
The IUPAC name of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one (CID 21089039) is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one.
What is the SMILES notation for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one?
The canonical SMILES for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one is CC(=O)n1c(=O)n(C(=O)C(C)(C)O)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21.
What is the InChIKey of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one?
The InChIKey is UBWIHJLDYHUZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O6/c1-13(33)31-19-7-4-14(8-20(19)32(24(31)36)22(34)25(2,3)37)10-30-11-17(26)21(29-23(30)35)38-12-15-5-6-16(27)9-18(15)28/h4-9,11,37H,10,12H2,1-3H3.
What are the key properties of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one?
1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one has a molecular weight of 546.91 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one is sourced from PubChem (CID 21089039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).