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

C26H25ClF2N4O5 — CID 21089123

IUPAC3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CN(C(=O)CC(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C26H25ClF2N4O5/c1-15(34)32-14-33(22(35)10-26(2,3)37)21-8-16(4-7-20(21)32)11-31-13-30-24(23(27)25(31)36)38-12-17-5-6-18(28)9-19(17)29/h4-9,13,37H,10-12,14H2,1-3H3
InChIKeyUNJIRJGSVUNAKY-UHFFFAOYSA-N
MW546.96 g/mol
LogP3.62
Rot. Bonds7

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

3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089123) has the molecular formula C26H25ClF2N4O5 and a molecular weight of 546.96 g/mol. Its IUPAC name is 3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089123
Molecular FormulaC26H25ClF2N4O5
Molecular Weight546.96 g/mol
Exact Mass546.15
IUPAC Name3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CN(C(=O)CC(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C26H25ClF2N4O5/c1-15(34)32-14-33(22(35)10-26(2,3)37)21-8-16(4-7-20(21)32)11-31-13-30-24(23(27)25(31)36)38-12-17-5-6-18(28)9-19(17)29/h4-9,13,37H,10-12,14H2,1-3H3
InChIKeyUNJIRJGSVUNAKY-UHFFFAOYSA-N
XLogP3.62
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 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) is 3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-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-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CC(=O)N1CN(C(=O)CC(C)(C)O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is UNJIRJGSVUNAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O5/c1-15(34)32-14-33(22(35)10-26(2,3)37)21-8-16(4-7-20(21)32)11-31-13-30-24(23(27)25(31)36)38-12-17-5-6-18(28)9-19(17)29/h4-9,13,37H,10-12,14H2,1-3H3.
What are the key properties of 3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 546.96 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-acetyl-3-(3-hydroxy-3-methylbutanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).