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

C26H25ClF2N4O5 — CID 21089124

IUPAC3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCC(=O)N1CN(C(=O)C(C)C(C)O)c2cc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C26H25ClF2N4O5/c1-13(14(2)34)25(36)32-12-31(16(4)35)21-8-7-19(10-22(21)32)33-15(3)30-24(23(27)26(33)37)38-11-17-5-6-18(28)9-20(17)29/h5-10,13-14,34H,11-12H2,1-4H3
InChIKeyGFSDUYNTBIGIAO-UHFFFAOYSA-N
MW546.96 g/mol
LogP3.73
Rot. Bonds6

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

3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089124) has the molecular formula C26H25ClF2N4O5 and a molecular weight of 546.96 g/mol. Its IUPAC name is 3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089124
Molecular FormulaC26H25ClF2N4O5
Molecular Weight546.96 g/mol
Exact Mass546.15
IUPAC Name3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCC(=O)N1CN(C(=O)C(C)C(C)O)c2cc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C26H25ClF2N4O5/c1-13(14(2)34)25(36)32-12-31(16(4)35)21-8-7-19(10-22(21)32)33-15(3)30-24(23(27)26(33)37)38-11-17-5-6-18(28)9-20(17)29/h5-10,13-14,34H,11-12H2,1-4H3
InChIKeyGFSDUYNTBIGIAO-UHFFFAOYSA-N
XLogP3.73
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 53.73
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-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089124) is 3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is CC(=O)N1CN(C(=O)C(C)C(C)O)c2cc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is GFSDUYNTBIGIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O5/c1-13(14(2)34)25(36)32-12-31(16(4)35)21-8-7-19(10-22(21)32)33-15(3)30-24(23(27)26(33)37)38-11-17-5-6-18(28)9-20(17)29/h5-10,13-14,34H,11-12H2,1-4H3.
What are the key properties of 3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[1-acetyl-3-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 546.96 g/mol, XLogP of 3.73, 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-(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).