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

C23H17ClF2N4O6 — CID 21089042

IUPAC1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(=O)CO)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C23H17ClF2N4O6/c1-12(32)29-18-5-2-13(6-19(18)30(23(29)35)20(33)10-31)8-28-9-16(24)21(27-22(28)34)36-11-14-3-4-15(25)7-17(14)26/h2-7,9,31H,8,10-11H2,1H3
InChIKeyZTLAJSIGJYFKAF-UHFFFAOYSA-N
MW518.86 g/mol
LogP2.21
Rot. Bonds6

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

1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one (PubChem CID 21089042) has the molecular formula C23H17ClF2N4O6 and a molecular weight of 518.86 g/mol. Its IUPAC name is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one
PubChem CID21089042
Molecular FormulaC23H17ClF2N4O6
Molecular Weight518.86 g/mol
Exact Mass518.08
IUPAC Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(=O)CO)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C23H17ClF2N4O6/c1-12(32)29-18-5-2-13(6-19(18)30(23(29)35)20(33)10-31)8-28-9-16(24)21(27-22(28)34)36-11-14-3-4-15(25)7-17(14)26/h2-7,9,31H,8,10-11H2,1H3
InChIKeyZTLAJSIGJYFKAF-UHFFFAOYSA-N
XLogP2.21
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.86
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-hydroxyacetyl)benzimidazol-2-one?
The IUPAC name of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one (CID 21089042) is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)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-hydroxyacetyl)benzimidazol-2-one?
The canonical SMILES for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one is CC(=O)n1c(=O)n(C(=O)CO)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-hydroxyacetyl)benzimidazol-2-one?
The InChIKey is ZTLAJSIGJYFKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O6/c1-12(32)29-18-5-2-13(6-19(18)30(23(29)35)20(33)10-31)8-28-9-16(24)21(27-22(28)34)36-11-14-3-4-15(25)7-17(14)26/h2-7,9,31H,8,10-11H2,1H3.
What are the key properties of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one?
1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(2-hydroxyacetyl)benzimidazol-2-one has a molecular weight of 518.86 g/mol, XLogP of 2.21, 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-hydroxyacetyl)benzimidazol-2-one is sourced from PubChem (CID 21089042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).