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

C20H16N4O5 — CID 46904977

IUPAC6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3cc([N+](=O)[O-])ccc3O)cc2n(C)c1=O
InChIInChI=1S/C20H16N4O5/c1-21-15-11-23(14-10-13(24(28)29)8-9-16(14)25)18(12-6-4-3-5-7-12)17(15)19(26)22(2)20(21)27/h3-11,25H,1-2H3
InChIKeyZJUFZHYCRCLLEC-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.31
Rot. Bonds3

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

6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 46904977) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID46904977
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3cc([N+](=O)[O-])ccc3O)cc2n(C)c1=O
InChIInChI=1S/C20H16N4O5/c1-21-15-11-23(14-10-13(24(28)29)8-9-16(14)25)18(12-6-4-3-5-7-12)17(15)19(26)22(2)20(21)27/h3-11,25H,1-2H3
InChIKeyZJUFZHYCRCLLEC-UHFFFAOYSA-N
XLogP2.31
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 46904977) is 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3)n(-c3cc([N+](=O)[O-])ccc3O)cc2n(C)c1=O.
What is the InChIKey of 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is ZJUFZHYCRCLLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-21-15-11-23(14-10-13(24(28)29)8-9-16(14)25)18(12-6-4-3-5-7-12)17(15)19(26)22(2)20(21)27/h3-11,25H,1-2H3.
What are the key properties of 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 392.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 46904977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).