5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one

C25H23ClF2N4O6 — CID 21090001

IUPAC5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(=O)CO)CN2C(=O)C(C)(C)O
InChIInChI=1S/C25H23ClF2N4O6/c1-13-29-22(38-11-14-4-5-15(27)8-17(14)28)21(26)23(35)32(13)16-6-7-18-19(9-16)30(20(34)10-33)12-31(18)24(36)25(2,3)37/h4-9,33,37H,10-12H2,1-3H3
InChIKeyFEIYSFZMNSGRFF-UHFFFAOYSA-N
MW548.93 g/mol
LogP2.45
Rot. Bonds6

About 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one

5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one (PubChem CID 21090001) has the molecular formula C25H23ClF2N4O6 and a molecular weight of 548.93 g/mol. Its IUPAC name is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one
PubChem CID21090001
Molecular FormulaC25H23ClF2N4O6
Molecular Weight548.93 g/mol
Exact Mass548.13
IUPAC Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(=O)CO)CN2C(=O)C(C)(C)O
InChIInChI=1S/C25H23ClF2N4O6/c1-13-29-22(38-11-14-4-5-15(27)8-17(14)28)21(26)23(35)32(13)16-6-7-18-19(9-16)30(20(34)10-33)12-31(18)24(36)25(2,3)37/h4-9,33,37H,10-12H2,1-3H3
InChIKeyFEIYSFZMNSGRFF-UHFFFAOYSA-N
XLogP2.45
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.93
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one (CID 21090001) is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(=O)CO)CN2C(=O)C(C)(C)O.
What is the InChIKey of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one?
The InChIKey is FEIYSFZMNSGRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O6/c1-13-29-22(38-11-14-4-5-15(27)8-17(14)28)21(26)23(35)32(13)16-6-7-18-19(9-16)30(20(34)10-33)12-31(18)24(36)25(2,3)37/h4-9,33,37H,10-12H2,1-3H3.
What are the key properties of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one?
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one has a molecular weight of 548.93 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21090001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).