2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate

C117H94Cl6F10N14O13 — CID 158678338

About 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate

2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 158678338) has the molecular formula C117H94Cl6F10N14O13 and a molecular weight of 2306.82 g/mol. Its IUPAC name is 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate
• PubChem CID: 158678338
• Molecular Formula: C117H94Cl6F10N14O13
• Molecular Weight: 2306.82 g/mol
• Exact Mass: 2302.51
• IUPAC Name: 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(Cl)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(Cl)cc1.COc1ccc(CN)c(O)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(Cl)cc4)c3C2=O)c(OC)c1.Nc1ccc(Cl)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(Cl)cc3)c21
• InChI: InChI=1S/C28H22ClF2N3O3.C21H15ClF2N2O3.C21H17ClF2N2O2.C19H12ClF2N3O.C14H11ClF2N2O2.C8H11NO2.C6H6ClN/c1-36-19-11-8-17(24(13-19)37-2)14-34-15-23-26(28(34)35)22(12-16-6-9-18(29)10-7-16)32-27(33-23)25-20(30)4-3-5-21(25)31;1-2-29-21(28)19-16(10-12-6-8-13(22)9-7-12)25-20(26-17(19)11-27)18-14(23)4-3-5-15(18)24;1-3-28-21(27)18-12(2)25-20(19-15(23)5-4-6-16(19)24)26-17(18)11-13-7-9-14(22)10-8-13;20-11-6-4-10(5-7-11)8-14-17-15(9-23-19(17)26)25-18(24-14)16-12(21)2-1-3-13(16)22;1-3-21-14(20)10-7(2)18-13(19-12(10)15)11-8(16)5-4-6-9(11)17;1-11-7-3-2-6(5-9)8(10)4-7;7-5-1-3-6(8)4-2-5/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,23,26);4-6H,3H2,1-2H3;2-4,10H,5,9H2,1H3;1-4H,8H2
• InChIKey: IEUOAYRRGGCCPE-UHFFFAOYSA-N
• XLogP: 25.90
• TPSA: 374.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2306.82
LogP ≤ 5	25.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate?

The IUPAC name of 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate (CID 158678338) is 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate.

What is the SMILES notation for 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate?

The canonical SMILES for 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(Cl)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(Cl)cc1.COc1ccc(CN)c(O)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(Cl)cc4)c3C2=O)c(OC)c1.Nc1ccc(Cl)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(Cl)cc3)c21.

What is the InChIKey of 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate?

The InChIKey is IEUOAYRRGGCCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N3O3.C21H15ClF2N2O3.C21H17ClF2N2O2.C19H12ClF2N3O.C14H11ClF2N2O2.C8H11NO2.C6H6ClN/c1-36-19-11-8-17(24(13-19)37-2)14-34-15-23-26(28(34)35)22(12-16-6-9-18(29)10-7-16)32-27(33-23)25-20(30)4-3-5-21(25)31;1-2-29-21(28)19-16(10-12-6-8-13(22)9-7-12)25-20(26-17(19)11-27)18-14(23)4-3-5-15(18)24;1-3-28-21(27)18-12(2)25-20(19-15(23)5-4-6-16(19)24)26-17(18)11-13-7-9-14(22)10-8-13;20-11-6-4-10(5-7-11)8-14-17-15(9-23-19(17)26)25-18(24-14)16-12(21)2-1-3-13(16)22;1-3-21-14(20)10-7(2)18-13(19-12(10)15)11-8(16)5-4-6-9(11)17;1-11-7-3-2-6(5-9)8(10)4-7;7-5-1-3-6(8)4-2-5/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,23,26);4-6H,3H2,1-2H3;2-4,10H,5,9H2,1H3;1-4H,8H2.

What are the key properties of 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate?

2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 2306.82 g/mol, XLogP of 25.90, 26 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-5-methoxyphenol;4-chloroaniline;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-formylpyrimidine-5-carboxylate;ethyl 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 158678338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).