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

C21H19ClF2N4O6S2 — CID 21089108

IUPAC3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCS(=O)(=O)N1CN(S(C)(=O)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C21H19ClF2N4O6S2/c1-35(30,31)27-12-28(36(2,32)33)18-7-13(3-6-17(18)27)9-26-11-25-20(19(22)21(26)29)34-10-14-4-5-15(23)8-16(14)24/h3-8,11H,9-10,12H2,1-2H3
InChIKeyKHQQCRZQAGVRMV-UHFFFAOYSA-N
MW560.99 g/mol
LogP2.31
Rot. Bonds7

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

3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089108) has the molecular formula C21H19ClF2N4O6S2 and a molecular weight of 560.99 g/mol. Its IUPAC name is 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089108
Molecular FormulaC21H19ClF2N4O6S2
Molecular Weight560.99 g/mol
Exact Mass560.04
IUPAC Name3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCS(=O)(=O)N1CN(S(C)(=O)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C21H19ClF2N4O6S2/c1-35(30,31)27-12-28(36(2,32)33)18-7-13(3-6-17(18)27)9-26-11-25-20(19(22)21(26)29)34-10-14-4-5-15(23)8-16(14)24/h3-8,11H,9-10,12H2,1-2H3
InChIKeyKHQQCRZQAGVRMV-UHFFFAOYSA-N
XLogP2.31
TPSA118.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.99
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089108) is 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CS(=O)(=O)N1CN(S(C)(=O)=O)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is KHQQCRZQAGVRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O6S2/c1-35(30,31)27-12-28(36(2,32)33)18-7-13(3-6-17(18)27)9-26-11-25-20(19(22)21(26)29)34-10-14-4-5-15(23)8-16(14)24/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 560.99 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-bis(methylsulfonyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).