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

C21H18N4O4 — CID 1422375

IUPAC1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H18N4O4/c1-13-6-4-7-14(10-13)19-18-17(22(2)21(27)23(3)20(18)26)12-24(19)15-8-5-9-16(11-15)25(28)29/h4-12H,1-3H3
InChIKeyKBLVVTKFNALOAR-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.91
Rot. Bonds3

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

1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 1422375) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID1422375
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H18N4O4/c1-13-6-4-7-14(10-13)19-18-17(22(2)21(27)23(3)20(18)26)12-24(19)15-8-5-9-16(11-15)25(28)29/h4-12H,1-3H3
InChIKeyKBLVVTKFNALOAR-UHFFFAOYSA-N
XLogP2.91
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 1422375) is 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is KBLVVTKFNALOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-6-4-7-14(10-13)19-18-17(22(2)21(27)23(3)20(18)26)12-24(19)15-8-5-9-16(11-15)25(28)29/h4-12H,1-3H3.
What are the key properties of 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 390.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1422375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).