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

C24H20ClF2N5O5 — CID 21089044

IUPAC1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one
SMILESCNCC(=O)n1c(=O)n(C(C)=O)c2ccc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)cc21
InChIInChI=1S/C24H20ClF2N5O5/c1-13(33)31-19-6-3-14(7-20(19)32(24(31)36)21(34)9-28-2)10-30-11-17(25)22(29-23(30)35)37-12-15-4-5-16(26)8-18(15)27/h3-8,11,28H,9-10,12H2,1-2H3
InChIKeyWXULWSAZURRACK-UHFFFAOYSA-N
MW531.90 g/mol
LogP2.44
Rot. Bonds7

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

1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one (PubChem CID 21089044) has the molecular formula C24H20ClF2N5O5 and a molecular weight of 531.90 g/mol. Its IUPAC name is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one
PubChem CID21089044
Molecular FormulaC24H20ClF2N5O5
Molecular Weight531.90 g/mol
Exact Mass531.11
IUPAC Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one
SMILESCNCC(=O)n1c(=O)n(C(C)=O)c2ccc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)cc21
InChIInChI=1S/C24H20ClF2N5O5/c1-13(33)31-19-6-3-14(7-20(19)32(24(31)36)21(34)9-28-2)10-30-11-17(25)22(29-23(30)35)37-12-15-4-5-16(26)8-18(15)27/h3-8,11,28H,9-10,12H2,1-2H3
InChIKeyWXULWSAZURRACK-UHFFFAOYSA-N
XLogP2.44
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.90
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[2-(methylamino)acetyl]benzimidazol-2-one?
The IUPAC name of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one (CID 21089044) is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]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-[2-(methylamino)acetyl]benzimidazol-2-one?
The canonical SMILES for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one is CNCC(=O)n1c(=O)n(C(C)=O)c2ccc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)cc21.
What is the InChIKey of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one?
The InChIKey is WXULWSAZURRACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N5O5/c1-13(33)31-19-6-3-14(7-20(19)32(24(31)36)21(34)9-28-2)10-30-11-17(25)22(29-23(30)35)37-12-15-4-5-16(26)8-18(15)27/h3-8,11,28H,9-10,12H2,1-2H3.
What are the key properties of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one?
1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]benzimidazol-2-one has a molecular weight of 531.90 g/mol, XLogP of 2.44, 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-[2-(methylamino)acetyl]benzimidazol-2-one is sourced from PubChem (CID 21089044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).