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

C24H22ClF2N5O4 — CID 21089131

IUPAC3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCNCC(=O)N1CN(C(C)=O)c2ccc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C24H22ClF2N5O4/c1-13-29-23(36-11-15-4-5-16(26)8-18(15)27)22(25)24(35)32(13)17-6-7-19-20(9-17)31(21(34)10-28-3)12-30(19)14(2)33/h4-9,28H,10-12H2,1-3H3
InChIKeyPOMWVVFQHPITER-UHFFFAOYSA-N
MW517.92 g/mol
LogP2.93
Rot. Bonds6

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

3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089131) has the molecular formula C24H22ClF2N5O4 and a molecular weight of 517.92 g/mol. Its IUPAC name is 3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089131
Molecular FormulaC24H22ClF2N5O4
Molecular Weight517.92 g/mol
Exact Mass517.13
IUPAC Name3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCNCC(=O)N1CN(C(C)=O)c2ccc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C24H22ClF2N5O4/c1-13-29-23(36-11-15-4-5-16(26)8-18(15)27)22(25)24(35)32(13)17-6-7-19-20(9-17)31(21(34)10-28-3)12-30(19)14(2)33/h4-9,28H,10-12H2,1-3H3
InChIKeyPOMWVVFQHPITER-UHFFFAOYSA-N
XLogP2.93
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one
CID 21090001
3-[[3-acetyl-1-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089166
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[1-(2-hydroxy-2-methylpropanoyl)pyrazol-4-yl]-2-methylpyrimidin-4-one
CID 21089871
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
3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[2-[2-(methylamino)acetyl]-1,3-dihydroisoindol-5-yl]pyridin-2-one
CID 22050902
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22049967
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
5-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazole-1-carboxamide
CID 22050230
1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050679
N-[[4-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]-2-hydroxyacetamide
CID 21090291
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089131) is 3-[1-acetyl-3-[2-(methylamino)acetyl]-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-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is CNCC(=O)N1CN(C(C)=O)c2ccc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21.
What is the InChIKey of 3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is POMWVVFQHPITER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O4/c1-13-29-23(36-11-15-4-5-16(26)8-18(15)27)22(25)24(35)32(13)17-6-7-19-20(9-17)31(21(34)10-28-3)12-30(19)14(2)33/h4-9,28H,10-12H2,1-3H3.
What are the key properties of 3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[1-acetyl-3-[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 517.92 g/mol, XLogP of 2.93, 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-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).