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

C22H17ClF2N4O6S — CID 21089043

IUPAC1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one
SMILESCC(=O)n1c(=O)n(S(C)(=O)=O)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C22H17ClF2N4O6S/c1-12(30)28-18-6-3-13(7-19(18)29(22(28)32)36(2,33)34)9-27-10-16(23)20(26-21(27)31)35-11-14-4-5-15(24)8-17(14)25/h3-8,10H,9,11H2,1-2H3
InChIKeySJMFNAUZKHXWCP-UHFFFAOYSA-N
MW538.92 g/mol
LogP2.39
Rot. Bonds6

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

1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one (PubChem CID 21089043) has the molecular formula C22H17ClF2N4O6S and a molecular weight of 538.92 g/mol. Its IUPAC name is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one
PubChem CID21089043
Molecular FormulaC22H17ClF2N4O6S
Molecular Weight538.92 g/mol
Exact Mass538.05
IUPAC Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one
SMILESCC(=O)n1c(=O)n(S(C)(=O)=O)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C22H17ClF2N4O6S/c1-12(30)28-18-6-3-13(7-19(18)29(22(28)32)36(2,33)34)9-27-10-16(23)20(26-21(27)31)35-11-14-4-5-15(24)8-17(14)25/h3-8,10H,9,11H2,1-2H3
InChIKeySJMFNAUZKHXWCP-UHFFFAOYSA-N
XLogP2.39
TPSA122.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.92
LogP ≤ 52.39
H-Bond Donors ≤ 50
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-methylsulfonylbenzimidazol-2-one?
The IUPAC name of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one (CID 21089043) is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one.
What is the SMILES notation for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one?
The canonical SMILES for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one is CC(=O)n1c(=O)n(S(C)(=O)=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-methylsulfonylbenzimidazol-2-one?
The InChIKey is SJMFNAUZKHXWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O6S/c1-12(30)28-18-6-3-13(7-19(18)29(22(28)32)36(2,33)34)9-27-10-16(23)20(26-21(27)31)35-11-14-4-5-15(24)8-17(14)25/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one?
1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-methylsulfonylbenzimidazol-2-one has a molecular weight of 538.92 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 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-methylsulfonylbenzimidazol-2-one is sourced from PubChem (CID 21089043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).