2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline

C123H99ClF22N14O18 — CID 158242521

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline (PubChem CID 158242521) has the molecular formula C123H99ClF22N14O18 and a molecular weight of 2514.63 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline
• PubChem CID: 158242521
• Molecular Formula: C123H99ClF22N14O18
• Molecular Weight: 2514.63 g/mol
• Exact Mass: 2512.66
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline
• SMILES: CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(OC(F)(F)F)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(OC(F)(F)F)cc1.COc1ccc(CN)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(OC(F)(F)F)cc4)c3C2=O)c(OC)c1.COc1ccc(N)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(OC(F)(F)F)cc3)c21
• InChI: InChI=1S/C29H22F5N3O4.C22H15F5N2O4.C22H17F5N2O3.C20H12F5N3O2.C14H11ClF2N2O2.C9H13NO2.C7H9NO/c1-39-19-11-8-17(24(13-19)40-2)14-37-15-23-26(28(37)38)22(12-16-6-9-18(10-7-16)41-29(32,33)34)35-27(36-23)25-20(30)4-3-5-21(25)31;1-2-32-21(31)19-16(10-12-6-8-13(9-7-12)33-22(25,26)27)28-20(29-17(19)11-30)18-14(23)4-3-5-15(18)24;1-3-31-21(30)18-12(2)28-20(19-15(23)5-4-6-16(19)24)29-17(18)11-13-7-9-14(10-8-13)32-22(25,26)27;21-12-2-1-3-13(22)16(12)18-27-14(17-15(28-18)9-26-19(17)29)8-10-4-6-11(7-5-10)30-20(23,24)25;1-3-21-14(20)10-7(2)18-13(19-12(10)15)11-8(16)5-4-6-9(11)17;1-11-8-4-3-7(6-10)9(5-8)12-2;1-9-7-4-2-6(8)3-5-7/h3-11,13H,12,14-15H2,1-2H3;3-9,11H,2,10H2,1H3;4-10H,3,11H2,1-2H3;1-7H,8-9H2,(H,26,29);4-6H,3H2,1-2H3;3-5H,6,10H2,1-2H3;2-5H,8H2,1H3
• InChIKey: GFSJCKDRLJLPSF-UHFFFAOYSA-N
• XLogP: 26.54
• TPSA: 409.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.63
LogP ≤ 5	26.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline (CID 158242521) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline is CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(OC(F)(F)F)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(OC(F)(F)F)cc1.COc1ccc(CN)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(OC(F)(F)F)cc4)c3C2=O)c(OC)c1.COc1ccc(N)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(OC(F)(F)F)cc3)c21.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline?

The InChIKey is GFSJCKDRLJLPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N3O4.C22H15F5N2O4.C22H17F5N2O3.C20H12F5N3O2.C14H11ClF2N2O2.C9H13NO2.C7H9NO/c1-39-19-11-8-17(24(13-19)40-2)14-37-15-23-26(28(37)38)22(12-16-6-9-18(10-7-16)41-29(32,33)34)35-27(36-23)25-20(30)4-3-5-21(25)31;1-2-32-21(31)19-16(10-12-6-8-13(9-7-12)33-22(25,26)27)28-20(29-17(19)11-30)18-14(23)4-3-5-15(18)24;1-3-31-21(30)18-12(2)28-20(19-15(23)5-4-6-16(19)24)29-17(18)11-13-7-9-14(10-8-13)32-22(25,26)27;21-12-2-1-3-13(22)16(12)18-27-14(17-15(28-18)9-26-19(17)29)8-10-4-6-11(7-5-10)30-20(23,24)25;1-3-21-14(20)10-7(2)18-13(19-12(10)15)11-8(16)5-4-6-9(11)17;1-11-8-4-3-7(6-10)9(5-8)12-2;1-9-7-4-2-6(8)3-5-7/h3-11,13H,12,14-15H2,1-2H3;3-9,11H,2,10H2,1H3;4-10H,3,11H2,1-2H3;1-7H,8-9H2,(H,26,29);4-6H,3H2,1-2H3;3-5H,6,10H2,1-2H3;2-5H,8H2,1H3.

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline has a molecular weight of 2514.63 g/mol, XLogP of 26.54, 32 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline is sourced from PubChem (CID 158242521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).