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

C27H27ClF2N4O6 — CID 21089895

IUPAC5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one
SMILESCC(C)(O)CC(=O)N1CN(C(=O)CCO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C27H27ClF2N4O6/c1-27(2,39)11-23(37)33-15-34(22(36)7-8-35)21-9-16(3-6-20(21)33)12-32-14-31-25(24(28)26(32)38)40-13-17-4-5-18(29)10-19(17)30/h3-6,9-10,14,35,39H,7-8,11-13,15H2,1-2H3
InChIKeyGIYKOKHXEPRXCL-UHFFFAOYSA-N
MW576.98 g/mol
LogP2.98
Rot. Bonds9

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

5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one (PubChem CID 21089895) has the molecular formula C27H27ClF2N4O6 and a molecular weight of 576.98 g/mol. Its IUPAC name is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one
PubChem CID21089895
Molecular FormulaC27H27ClF2N4O6
Molecular Weight576.98 g/mol
Exact Mass576.16
IUPAC Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one
SMILESCC(C)(O)CC(=O)N1CN(C(=O)CCO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C27H27ClF2N4O6/c1-27(2,39)11-23(37)33-15-34(22(36)7-8-35)21-9-16(3-6-20(21)33)12-32-14-31-25(24(28)26(32)38)40-13-17-4-5-18(29)10-19(17)30/h3-6,9-10,14,35,39H,7-8,11-13,15H2,1-2H3
InChIKeyGIYKOKHXEPRXCL-UHFFFAOYSA-N
XLogP2.98
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.98
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one
CID 22051113
3-[[3-acetyl-1-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089166
1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050670
1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050679
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one
CID 21089530
3-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089120
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one
CID 21089508
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 140551938
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one
CID 22050498
1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050975
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one
CID 21089495

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one (CID 21089895) is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one is CC(C)(O)CC(=O)N1CN(C(=O)CCO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one?
The InChIKey is GIYKOKHXEPRXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O6/c1-27(2,39)11-23(37)33-15-34(22(36)7-8-35)21-9-16(3-6-20(21)33)12-32-14-31-25(24(28)26(32)38)40-13-17-4-5-18(29)10-19(17)30/h3-6,9-10,14,35,39H,7-8,11-13,15H2,1-2H3.
What are the key properties of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one?
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one has a molecular weight of 576.98 g/mol, XLogP of 2.98, 9 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-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 21089895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).