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

C21H15ClF2N4O4 — CID 21089045

IUPAC3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one
SMILESCC(=O)n1c(=O)[nH]c2ccc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)cc21
InChIInChI=1S/C21H15ClF2N4O4/c1-11(29)28-18-6-12(2-5-17(18)25-21(28)31)8-27-9-15(22)19(26-20(27)30)32-10-13-3-4-14(23)7-16(13)24/h2-7,9H,8,10H2,1H3,(H,25,31)
InChIKeyUYQRSAFTWSKWEY-UHFFFAOYSA-N
MW460.82 g/mol
LogP3.11
Rot. Bonds5

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

3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one (PubChem CID 21089045) has the molecular formula C21H15ClF2N4O4 and a molecular weight of 460.82 g/mol. Its IUPAC name is 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one
PubChem CID21089045
Molecular FormulaC21H15ClF2N4O4
Molecular Weight460.82 g/mol
Exact Mass460.07
IUPAC Name3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one
SMILESCC(=O)n1c(=O)[nH]c2ccc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)cc21
InChIInChI=1S/C21H15ClF2N4O4/c1-11(29)28-18-6-12(2-5-17(18)25-21(28)31)8-27-9-15(22)19(26-20(27)30)32-10-13-3-4-14(23)7-16(13)24/h2-7,9H,8,10H2,1H3,(H,25,31)
InChIKeyUYQRSAFTWSKWEY-UHFFFAOYSA-N
XLogP3.11
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one (CID 21089045) is 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one is CC(=O)n1c(=O)[nH]c2ccc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)cc21.
What is the InChIKey of 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one?
The InChIKey is UYQRSAFTWSKWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O4/c1-11(29)28-18-6-12(2-5-17(18)25-21(28)31)8-27-9-15(22)19(26-20(27)30)32-10-13-3-4-14(23)7-16(13)24/h2-7,9H,8,10H2,1H3,(H,25,31).
What are the key properties of 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one?
3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one has a molecular weight of 460.82 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21089045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).