4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene — IUPAC name, SMILES, InChIKey & properties

Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene (PubChem CID 158114060) has the molecular formula C86H87Cl2F4N9O20 and a molecular weight of 1713.58 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene.

Molecular Properties

Compound Name	4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene
PubChem CID	158114060
Molecular Formula	C86H87Cl2F4N9O20
Molecular Weight	1713.58 g/mol
Exact Mass	1711.54
IUPAC Name	4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene
SMILES	CCOC(=O)C(C)(O)c1ccc(N)cc1.CCOC(=O)C(C)(O)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)Cl.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(C)(O)C(C)=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.O=[N+]([O-])c1ccccc1
InChI	InChI=1S/C32H29F2N3O5.C21H16ClF2N3O3.C11H13NO5.C11H15NO3.C6H5NO2.C5H9ClO2/c1-18(38)32(2,40)21-11-8-19(9-12-21)14-25-29-26(36-30(35-25)28-23(33)6-5-7-24(28)34)17-37(31(29)39)16-20-10-13-22(41-3)15-27(20)42-4;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-3-17-10(13)11(2,14)8-4-6-9(7-5-8)12(15)16;1-3-15-10(13)11(2,14)8-4-6-9(12)7-5-8;8-7(9)6-4-2-1-3-5-6;1-3-8-5(7)4(2)6/h5-13,15,40H,14,16-17H2,1-4H3;3-8H,9-10H2,1-2H3;4-7,14H,3H2,1-2H3;4-7,14H,3,12H2,1-2H3;1-5H;4H,3H2,1-2H3
InChIKey	FQUAIBJMCFBEHQ-UHFFFAOYSA-N
XLogP	14.41
TPSA	398.06 Å²
H-Bond Donors	4
H-Bond Acceptors	25
Rotatable Bonds	24
Heavy Atoms	121
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1713.58
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene?

The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene (CID 158114060) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene.

What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene?

The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene is CCOC(=O)C(C)(O)c1ccc(N)cc1.CCOC(=O)C(C)(O)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)Cl.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(C)(O)C(C)=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.O=[N+]([O-])c1ccccc1.

What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene?

The InChIKey is FQUAIBJMCFBEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O5.C21H16ClF2N3O3.C11H13NO5.C11H15NO3.C6H5NO2.C5H9ClO2/c1-18(38)32(2,40)21-11-8-19(9-12-21)14-25-29-26(36-30(35-25)28-23(33)6-5-7-24(28)34)17-37(31(29)39)16-20-10-13-22(41-3)15-27(20)42-4;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-3-17-10(13)11(2,14)8-4-6-9(7-5-8)12(15)16;1-3-15-10(13)11(2,14)8-4-6-9(12)7-5-8;8-7(9)6-4-2-1-3-5-6;1-3-8-5(7)4(2)6/h5-13,15,40H,14,16-17H2,1-4H3;3-8H,9-10H2,1-2H3;4-7,14H,3H2,1-2H3;4-7,14H,3,12H2,1-2H3;1-5H;4H,3H2,1-2H3.

What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene?

Where does this data come from?

All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene is sourced from PubChem (CID 158114060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).