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

C25H23ClF2N4O6 — CID 21089106

IUPAC3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESO=C(CCO)N1CN(C(=O)CCO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C25H23ClF2N4O6/c26-23-24(38-12-16-2-3-17(27)10-18(16)28)29-13-30(25(23)37)11-15-1-4-19-20(9-15)32(22(36)6-8-34)14-31(19)21(35)5-7-33/h1-4,9-10,13,33-34H,5-8,11-12,14H2
InChIKeyPYNXIVBKOJGBLM-UHFFFAOYSA-N
MW548.93 g/mol
LogP2.20
Rot. Bonds9

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

3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089106) has the molecular formula C25H23ClF2N4O6 and a molecular weight of 548.93 g/mol. Its IUPAC name is 3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089106
Molecular FormulaC25H23ClF2N4O6
Molecular Weight548.93 g/mol
Exact Mass548.13
IUPAC Name3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESO=C(CCO)N1CN(C(=O)CCO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C25H23ClF2N4O6/c26-23-24(38-12-16-2-3-17(27)10-18(16)28)29-13-30(25(23)37)11-15-1-4-19-20(9-15)32(22(36)6-8-34)14-31(19)21(35)5-7-33/h1-4,9-10,13,33-34H,5-8,11-12,14H2
InChIKeyPYNXIVBKOJGBLM-UHFFFAOYSA-N
XLogP2.20
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.93
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[[3-acetyl-1-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089166
1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050670
1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050679
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one
CID 22051113
3-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089120
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
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 140551938
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]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide
CID 21089545
6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
CID 21089517
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 3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089106) is 3-[[1,3-bis(3-hydroxypropanoyl)-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(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is O=C(CCO)N1CN(C(=O)CCO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is PYNXIVBKOJGBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O6/c26-23-24(38-12-16-2-3-17(27)10-18(16)28)29-13-30(25(23)37)11-15-1-4-19-20(9-15)32(22(36)6-8-34)14-31(19)21(35)5-7-33/h1-4,9-10,13,33-34H,5-8,11-12,14H2.
What are the key properties of 3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 548.93 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).