5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide

C21H16ClF2N5O6S — CID 21089545

IUPAC5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide
SMILESCS(=O)(=O)n1c(=O)n(C(N)=O)c2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C21H16ClF2N5O6S/c1-36(33,34)29-16-6-11(2-5-15(16)28(20(25)31)21(29)32)8-27-10-26-18(17(22)19(27)30)35-9-12-3-4-13(23)7-14(12)24/h2-7,10H,8-9H2,1H3,(H2,25,31)
InChIKeyPSKHCNXASLBNOI-UHFFFAOYSA-N
MW539.90 g/mol
LogP1.65
Rot. Bonds6

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

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide (PubChem CID 21089545) has the molecular formula C21H16ClF2N5O6S and a molecular weight of 539.90 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide
PubChem CID21089545
Molecular FormulaC21H16ClF2N5O6S
Molecular Weight539.90 g/mol
Exact Mass539.05
IUPAC Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide
SMILESCS(=O)(=O)n1c(=O)n(C(N)=O)c2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C21H16ClF2N5O6S/c1-36(33,34)29-16-6-11(2-5-15(16)28(20(25)31)21(29)32)8-27-10-26-18(17(22)19(27)30)35-9-12-3-4-13(23)7-14(12)24/h2-7,10H,8-9H2,1H3,(H2,25,31)
InChIKeyPSKHCNXASLBNOI-UHFFFAOYSA-N
XLogP1.65
TPSA148.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.90
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one
CID 21089495
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one
CID 21089508
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one
CID 21089530
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 140551938
6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
CID 21089517
3-[[3-acetyl-1-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089166
5-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]-3-[2-(methylamino)acetyl]-2-oxobenzimidazole-1-carboxamide
CID 22050567
6-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]-3-[2-(methylamino)acetyl]-2-oxobenzimidazole-1-carboxamide
CID 22050646
3-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089120
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide
CID 91560949
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid
CID 69413876

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide (CID 21089545) is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide is CS(=O)(=O)n1c(=O)n(C(N)=O)c2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21.
What is the InChIKey of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide?
The InChIKey is PSKHCNXASLBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O6S/c1-36(33,34)29-16-6-11(2-5-15(16)28(20(25)31)21(29)32)8-27-10-26-18(17(22)19(27)30)35-9-12-3-4-13(23)7-14(12)24/h2-7,10H,8-9H2,1H3,(H2,25,31).
What are the key properties of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide?
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide has a molecular weight of 539.90 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 21089545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).