3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one

C46H56F3N3O8 — CID 164856317

IUPAC3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
SMILESCC.Cc1cc(C#CC2CC2)ccc1Cn1c(C)nc(OC[C@H]2COCCO2)cc1=O.Cc1cc(OC[C@H]2CCCCO2)cc(=O)n1Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C23H26N2O4.C21H24F3NO4.C2H6/c1-16-11-19(6-5-18-3-4-18)7-8-20(16)13-25-17(2)24-22(12-23(25)26)29-15-21-14-27-9-10-28-21;1-15-9-19(28-13-18-6-2-3-8-27-18)11-20(26)25(15)12-16-5-4-7-17(10-16)29-14-21(22,23)24;1-2/h7-8,11-12,18,21H,3-4,9-10,13-15H2,1-2H3;4-5,7,9-11,18H,2-3,6,8,12-14H2,1H3;1-2H3/t21-;18-;/m11./s1
InChIKeyHCQHMAHYXXBXLI-WMYICTDKSA-N
MW835.96 g/mol
LogP7.58
Rot. Bonds12

About 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one

3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one (PubChem CID 164856317) has the molecular formula C46H56F3N3O8 and a molecular weight of 835.96 g/mol. Its IUPAC name is 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
PubChem CID164856317
Molecular FormulaC46H56F3N3O8
Molecular Weight835.96 g/mol
Exact Mass835.40
IUPAC Name3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
SMILESCC.Cc1cc(C#CC2CC2)ccc1Cn1c(C)nc(OC[C@H]2COCCO2)cc1=O.Cc1cc(OC[C@H]2CCCCO2)cc(=O)n1Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C23H26N2O4.C21H24F3NO4.C2H6/c1-16-11-19(6-5-18-3-4-18)7-8-20(16)13-25-17(2)24-22(12-23(25)26)29-15-21-14-27-9-10-28-21;1-15-9-19(28-13-18-6-2-3-8-27-18)11-20(26)25(15)12-16-5-4-7-17(10-16)29-14-21(22,23)24;1-2/h7-8,11-12,18,21H,3-4,9-10,13-15H2,1-2H3;4-5,7,9-11,18H,2-3,6,8,12-14H2,1H3;1-2H3/t21-;18-;/m11./s1
InChIKeyHCQHMAHYXXBXLI-WMYICTDKSA-N
XLogP7.58
TPSA112.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.96
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one?
The IUPAC name of 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one (CID 164856317) is 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one is CC.Cc1cc(C#CC2CC2)ccc1Cn1c(C)nc(OC[C@H]2COCCO2)cc1=O.Cc1cc(OC[C@H]2CCCCO2)cc(=O)n1Cc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one?
The InChIKey is HCQHMAHYXXBXLI-WMYICTDKSA-N. The full InChI is InChI=1S/C23H26N2O4.C21H24F3NO4.C2H6/c1-16-11-19(6-5-18-3-4-18)7-8-20(16)13-25-17(2)24-22(12-23(25)26)29-15-21-14-27-9-10-28-21;1-15-9-19(28-13-18-6-2-3-8-27-18)11-20(26)25(15)12-16-5-4-7-17(10-16)29-14-21(22,23)24;1-2/h7-8,11-12,18,21H,3-4,9-10,13-15H2,1-2H3;4-5,7,9-11,18H,2-3,6,8,12-14H2,1H3;1-2H3/t21-;18-;/m11./s1.
What are the key properties of 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one?
3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one has a molecular weight of 835.96 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 164856317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).