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

C26H23ClF2N4O6 — CID 21089040

IUPAC1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(=O)CC(C)(C)O)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C26H23ClF2N4O6/c1-14(34)32-20-7-4-15(8-21(20)33(25(32)37)22(35)10-26(2,3)38)11-31-12-18(27)23(30-24(31)36)39-13-16-5-6-17(28)9-19(16)29/h4-9,12,38H,10-11,13H2,1-3H3
InChIKeyRRENPVOZKLNVMV-UHFFFAOYSA-N
MW560.94 g/mol
LogP3.38
Rot. Bonds7

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

1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one (PubChem CID 21089040) has the molecular formula C26H23ClF2N4O6 and a molecular weight of 560.94 g/mol. Its IUPAC name is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one
PubChem CID21089040
Molecular FormulaC26H23ClF2N4O6
Molecular Weight560.94 g/mol
Exact Mass560.13
IUPAC Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(=O)CC(C)(C)O)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C26H23ClF2N4O6/c1-14(34)32-20-7-4-15(8-21(20)33(25(32)37)22(35)10-26(2,3)38)11-31-12-18(27)23(30-24(31)36)39-13-16-5-6-17(28)9-19(16)29/h4-9,12,38H,10-11,13H2,1-3H3
InChIKeyRRENPVOZKLNVMV-UHFFFAOYSA-N
XLogP3.38
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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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-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one?
The IUPAC name of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one (CID 21089040) is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)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-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one?
The canonical SMILES for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one is CC(=O)n1c(=O)n(C(=O)CC(C)(C)O)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-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one?
The InChIKey is RRENPVOZKLNVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O6/c1-14(34)32-20-7-4-15(8-21(20)33(25(32)37)22(35)10-26(2,3)38)11-31-12-18(27)23(30-24(31)36)39-13-16-5-6-17(28)9-19(16)29/h4-9,12,38H,10-11,13H2,1-3H3.
What are the key properties of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one?
1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one has a molecular weight of 560.94 g/mol, XLogP of 3.38, 7 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-(3-hydroxy-3-methylbutanoyl)benzimidazol-2-one is sourced from PubChem (CID 21089040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).