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

C22H18ClF2N5O4 — CID 21089517

IUPAC6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
SMILESCNCC(=O)n1c(=O)[nH]c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C22H18ClF2N5O4/c1-26-8-18(31)30-17-5-2-12(6-16(17)28-22(30)33)9-29-11-27-20(19(23)21(29)32)34-10-13-3-4-14(24)7-15(13)25/h2-7,11,26H,8-10H2,1H3,(H,28,33)
InChIKeyMONPRLQGIQXHMV-UHFFFAOYSA-N
MW489.87 g/mol
LogP2.30
Rot. Bonds7

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

6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one (PubChem CID 21089517) has the molecular formula C22H18ClF2N5O4 and a molecular weight of 489.87 g/mol. Its IUPAC name is 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
PubChem CID21089517
Molecular FormulaC22H18ClF2N5O4
Molecular Weight489.87 g/mol
Exact Mass489.10
IUPAC Name6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
SMILESCNCC(=O)n1c(=O)[nH]c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C22H18ClF2N5O4/c1-26-8-18(31)30-17-5-2-12(6-16(17)28-22(30)33)9-29-11-27-20(19(23)21(29)32)34-10-13-3-4-14(24)7-15(13)25/h2-7,11,26H,8-10H2,1H3,(H,28,33)
InChIKeyMONPRLQGIQXHMV-UHFFFAOYSA-N
XLogP2.30
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.87
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide
CID 21089545
6-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]-3-[2-(methylamino)acetyl]-2-oxobenzimidazole-1-carboxamide
CID 22050646
5-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]-3-[2-(methylamino)acetyl]-2-oxobenzimidazole-1-carboxamide
CID 22050567
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one
CID 21089495
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 140551938
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
3-[[3-acetyl-1-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089166
3-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089120
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid
CID 69413876
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one
CID 21089895

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one (CID 21089517) is 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one is CNCC(=O)n1c(=O)[nH]c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one?
The InChIKey is MONPRLQGIQXHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O4/c1-26-8-18(31)30-17-5-2-12(6-16(17)28-22(30)33)9-29-11-27-20(19(23)21(29)32)34-10-13-3-4-14(24)7-15(13)25/h2-7,11,26H,8-10H2,1H3,(H,28,33).
What are the key properties of 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one?
6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one has a molecular weight of 489.87 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21089517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).