6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C108H119B2Cl2F2IN12O17 — CID 157154786

About 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 157154786) has the molecular formula C108H119B2Cl2F2IN12O17 and a molecular weight of 2114.64 g/mol. Its IUPAC name is 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 157154786
• Molecular Formula: C108H119B2Cl2F2IN12O17
• Molecular Weight: 2114.64 g/mol
• Exact Mass: 2112.74
• IUPAC Name: 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6cc(=O)n(C)cn6)cc5C)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ccc21.Cc1cc(-c2cc(=O)n(C)cn2)cc(C)c1I.Cc1cc(-c2cc(=O)n(C)cn2)cc(C)c1N.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N.Cn1cnc(Cl)cc1=O.O=c1cc(Cl)nc[nH]1
• InChI: InChI=1S/C33H31FN2O5.C26H30BFO6.C14H22BNO2.C13H13IN2O.C13H15N3O.C5H5ClN2O.C4H3ClN2O/c1-18-11-20(27-15-30(37)36(3)17-35-27)12-19(2)32(18)24-7-9-26(34)33-25(24)8-10-28(33)41-22-5-6-23-21(13-31(38)39-4)16-40-29(23)14-22;1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-18(19)8-11-21(24)32-16-6-7-17-15(12-23(29)30-5)14-31-22(17)13-16;1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;2*1-8-4-10(5-9(2)13(8)14)11-6-12(17)16(3)7-15-11;1-8-3-7-4(6)2-5(8)9;5-3-1-4(8)7-2-6-3/h5-7,9,11-12,14-15,17,21,28H,8,10,13,16H2,1-4H3;6-7,9-10,13,15,21H,8,11-12,14H2,1-5H3;7-8H,16H2,1-6H3;4-7H,1-3H3;4-7H,14H2,1-3H3;2-3H,1H3;1-2H,(H,6,7,8)/t21-,28-;15-,21-;;;;;/m11...../s1
• InChIKey: ALRKCPXGLPMDHS-VVGQNPLVSA-N
• XLogP: 17.56
• TPSA: 363.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.64
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 157154786) is 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6cc(=O)n(C)cn6)cc5C)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ccc21.Cc1cc(-c2cc(=O)n(C)cn2)cc(C)c1I.Cc1cc(-c2cc(=O)n(C)cn2)cc(C)c1N.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N.Cn1cnc(Cl)cc1=O.O=c1cc(Cl)nc[nH]1.

What is the InChIKey of 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is ALRKCPXGLPMDHS-VVGQNPLVSA-N. The full InChI is InChI=1S/C33H31FN2O5.C26H30BFO6.C14H22BNO2.C13H13IN2O.C13H15N3O.C5H5ClN2O.C4H3ClN2O/c1-18-11-20(27-15-30(37)36(3)17-35-27)12-19(2)32(18)24-7-9-26(34)33-25(24)8-10-28(33)41-22-5-6-23-21(13-31(38)39-4)16-40-29(23)14-22;1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-18(19)8-11-21(24)32-16-6-7-17-15(12-23(29)30-5)14-31-22(17)13-16;1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;2*1-8-4-10(5-9(2)13(8)14)11-6-12(17)16(3)7-15-11;1-8-3-7-4(6)2-5(8)9;5-3-1-4(8)7-2-6-3/h5-7,9,11-12,14-15,17,21,28H,8,10,13,16H2,1-4H3;6-7,9-10,13,15,21H,8,11-12,14H2,1-5H3;7-8H,16H2,1-6H3;4-7H,1-3H3;4-7H,14H2,1-3H3;2-3H,1H3;1-2H,(H,6,7,8)/t21-,28-;15-,21-;;;;;/m11...../s1.

What are the key properties of 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 2114.64 g/mol, XLogP of 17.56, 14 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;6-chloro-3-methylpyrimidin-4-one;4-chloro-1H-pyrimidin-6-one;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;6-(4-iodo-3,5-dimethylphenyl)-3-methylpyrimidin-4-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 157154786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).