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

C23H17ClF2N4O5 — CID 21089036

IUPAC1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(C)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C23H17ClF2N4O5/c1-12(31)29-18-6-3-14(7-19(18)30(13(2)32)23(29)34)9-28-11-27-21(20(24)22(28)33)35-10-15-4-5-16(25)8-17(15)26/h3-8,11H,9-10H2,1-2H3
InChIKeyUWBHRNTWOWUMBH-UHFFFAOYSA-N
MW502.86 g/mol
LogP3.24
Rot. Bonds5

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

1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one (PubChem CID 21089036) has the molecular formula C23H17ClF2N4O5 and a molecular weight of 502.86 g/mol. Its IUPAC name is 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one
PubChem CID21089036
Molecular FormulaC23H17ClF2N4O5
Molecular Weight502.86 g/mol
Exact Mass502.09
IUPAC Name1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(C)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C23H17ClF2N4O5/c1-12(31)29-18-6-3-14(7-19(18)30(13(2)32)23(29)34)9-28-11-27-21(20(24)22(28)33)35-10-15-4-5-16(25)8-17(15)26/h3-8,11H,9-10H2,1-2H3
InChIKeyUWBHRNTWOWUMBH-UHFFFAOYSA-N
XLogP3.24
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.86
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-(2-hydroxy-2-methylpropanoyl)benzimidazol-2-one
CID 21089039
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(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089102
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-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089105
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089108

Frequently Asked Questions

What is the IUPAC name of 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one?
The IUPAC name of 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one (CID 21089036) is 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one is CC(=O)n1c(=O)n(C(C)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one?
The InChIKey is UWBHRNTWOWUMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O5/c1-12(31)29-18-6-3-14(7-19(18)30(13(2)32)23(29)34)9-28-11-27-21(20(24)22(28)33)35-10-15-4-5-16(25)8-17(15)26/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one?
1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one has a molecular weight of 502.86 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 21089036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).