2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline

C133H131ClF10N14O18 — CID 159275713

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline (PubChem CID 159275713) has the molecular formula C133H131ClF10N14O18 and a molecular weight of 2439.02 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline
• PubChem CID: 159275713
• Molecular Formula: C133H131ClF10N14O18
• Molecular Weight: 2439.02 g/mol
• Exact Mass: 2436.93
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline
• SMILES: CC(C)Oc1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.CC(C)Oc1ccc(N)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(OC(C)C)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(OC(C)C)cc1.COc1ccc(CN)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(OC(C)C)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C31H29F2N3O4.C24H22F2N2O4.C24H24F2N2O3.C22H19F2N3O2.C14H11ClF2N2O2.C9H13NO2.C9H13NO/c1-18(2)40-21-11-8-19(9-12-21)14-25-29-26(35-30(34-25)28-23(32)6-5-7-24(28)33)17-36(31(29)37)16-20-10-13-22(38-3)15-27(20)39-4;1-4-31-24(30)22-19(12-15-8-10-16(11-9-15)32-14(2)3)27-23(28-20(22)13-29)21-17(25)6-5-7-18(21)26;1-5-30-24(29)21-15(4)27-23(22-18(25)7-6-8-19(22)26)28-20(21)13-16-9-11-17(12-10-16)31-14(2)3;1-12(2)29-14-8-6-13(7-9-14)10-17-20-18(11-25-22(20)28)27-21(26-17)19-15(23)4-3-5-16(19)24;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;1-7(2)11-9-5-3-8(10)4-6-9/h5-13,15,18H,14,16-17H2,1-4H3;5-11,13-14H,4,12H2,1-3H3;6-12,14H,5,13H2,1-4H3;3-9,12H,10-11H2,1-2H3,(H,25,28);4-6H,3H2,1-2H3;3-5H,6,10H2,1-2H3;3-7H,10H2,1-2H3
• InChIKey: KYGXGLKZFHJXGP-UHFFFAOYSA-N
• XLogP: 26.87
• TPSA: 409.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2439.02
LogP ≤ 5	26.87
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-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline (CID 159275713) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline is CC(C)Oc1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.CC(C)Oc1ccc(N)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(OC(C)C)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(OC(C)C)cc1.COc1ccc(CN)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(OC(C)C)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline?

The InChIKey is KYGXGLKZFHJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O4.C24H22F2N2O4.C24H24F2N2O3.C22H19F2N3O2.C14H11ClF2N2O2.C9H13NO2.C9H13NO/c1-18(2)40-21-11-8-19(9-12-21)14-25-29-26(35-30(34-25)28-23(32)6-5-7-24(28)33)17-36(31(29)37)16-20-10-13-22(38-3)15-27(20)39-4;1-4-31-24(30)22-19(12-15-8-10-16(11-9-15)32-14(2)3)27-23(28-20(22)13-29)21-17(25)6-5-7-18(21)26;1-5-30-24(29)21-15(4)27-23(22-18(25)7-6-8-19(22)26)28-20(21)13-16-9-11-17(12-10-16)31-14(2)3;1-12(2)29-14-8-6-13(7-9-14)10-17-20-18(11-25-22(20)28)27-21(26-17)19-15(23)4-3-5-16(19)24;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;1-7(2)11-9-5-3-8(10)4-6-9/h5-13,15,18H,14,16-17H2,1-4H3;5-11,13-14H,4,12H2,1-3H3;6-12,14H,5,13H2,1-4H3;3-9,12H,10-11H2,1-2H3,(H,25,28);4-6H,3H2,1-2H3;3-5H,6,10H2,1-2H3;3-7H,10H2,1-2H3.

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline has a molecular weight of 2439.02 g/mol, XLogP of 26.87, 37 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-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxylate;4-propan-2-yloxyaniline is sourced from PubChem (CID 159275713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).