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

C25H23ClF2N4O5 — CID 21089122

IUPAC3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CN(C(=O)C(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C25H23ClF2N4O5/c1-14(33)31-13-32(24(35)25(2,3)36)20-8-15(4-7-19(20)31)10-30-12-29-22(21(26)23(30)34)37-11-16-5-6-17(27)9-18(16)28/h4-9,12,36H,10-11,13H2,1-3H3
InChIKeyJSQHBXZWJYPMKZ-UHFFFAOYSA-N
MW532.93 g/mol
LogP3.23
Rot. Bonds6

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

3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089122) has the molecular formula C25H23ClF2N4O5 and a molecular weight of 532.93 g/mol. Its IUPAC name is 3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089122
Molecular FormulaC25H23ClF2N4O5
Molecular Weight532.93 g/mol
Exact Mass532.13
IUPAC Name3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CN(C(=O)C(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C25H23ClF2N4O5/c1-14(33)31-13-32(24(35)25(2,3)36)20-8-15(4-7-19(20)31)10-30-12-29-22(21(26)23(30)34)37-11-16-5-6-17(27)9-18(16)28/h4-9,12,36H,10-11,13H2,1-3H3
InChIKeyJSQHBXZWJYPMKZ-UHFFFAOYSA-N
XLogP3.23
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.93
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 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) is 3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CC(=O)N1CN(C(=O)C(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is JSQHBXZWJYPMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O5/c1-14(33)31-13-32(24(35)25(2,3)36)20-8-15(4-7-19(20)31)10-30-12-29-22(21(26)23(30)34)37-11-16-5-6-17(27)9-18(16)28/h4-9,12,36H,10-11,13H2,1-3H3.
What are the key properties of 3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 532.93 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-acetyl-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).