5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one

C21H17ClF2N4O7S2 — CID 21089495

IUPAC5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one
SMILESCS(=O)(=O)n1c(=O)n(S(C)(=O)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C21H17ClF2N4O7S2/c1-36(31,32)27-16-6-3-12(7-17(16)28(21(27)30)37(2,33)34)9-26-11-25-19(18(22)20(26)29)35-10-13-4-5-14(23)8-15(13)24/h3-8,11H,9-10H2,1-2H3
InChIKeyPTKMAFMFHLWYRW-UHFFFAOYSA-N
MW574.97 g/mol
LogP1.53
Rot. Bonds7

About 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one (PubChem CID 21089495) has the molecular formula C21H17ClF2N4O7S2 and a molecular weight of 574.97 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one
PubChem CID21089495
Molecular FormulaC21H17ClF2N4O7S2
Molecular Weight574.97 g/mol
Exact Mass574.02
IUPAC Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one
SMILESCS(=O)(=O)n1c(=O)n(S(C)(=O)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C21H17ClF2N4O7S2/c1-36(31,32)27-16-6-3-12(7-17(16)28(21(27)30)37(2,33)34)9-26-11-25-19(18(22)20(26)29)35-10-13-4-5-14(23)8-15(13)24/h3-8,11H,9-10H2,1-2H3
InChIKeyPTKMAFMFHLWYRW-UHFFFAOYSA-N
XLogP1.53
TPSA139.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.97
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one (CID 21089495) is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one is CS(=O)(=O)n1c(=O)n(S(C)(=O)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one?
The InChIKey is PTKMAFMFHLWYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O7S2/c1-36(31,32)27-16-6-3-12(7-17(16)28(21(27)30)37(2,33)34)9-26-11-25-19(18(22)20(26)29)35-10-13-4-5-14(23)8-15(13)24/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one?
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one has a molecular weight of 574.97 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one is sourced from PubChem (CID 21089495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).