5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C21H18N4O5 — CID 1316266

IUPAC5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O5/c1-22-17-12-24(14-5-4-6-15(11-14)25(28)29)19(13-7-9-16(30-3)10-8-13)18(17)20(26)23(2)21(22)27/h4-12H,1-3H3
InChIKeyOCNITTRIAVIBRM-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.61
Rot. Bonds4

About 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 1316266) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID1316266
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O5/c1-22-17-12-24(14-5-4-6-15(11-14)25(28)29)19(13-7-9-16(30-3)10-8-13)18(17)20(26)23(2)21(22)27/h4-12H,1-3H3
InChIKeyOCNITTRIAVIBRM-UHFFFAOYSA-N
XLogP2.61
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 1316266) is 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is OCNITTRIAVIBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-22-17-12-24(14-5-4-6-15(11-14)25(28)29)19(13-7-9-16(30-3)10-8-13)18(17)20(26)23(2)21(22)27/h4-12H,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 406.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,3-dimethyl-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1316266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).