6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C20H16BrN5O4 — CID 46262837

IUPAC6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3Br)n(-c3cc([N+](=O)[O-])ccc3N)cc2n(C)c1=O
InChIInChI=1S/C20H16BrN5O4/c1-23-16-10-25(15-9-11(26(29)30)7-8-14(15)22)18(12-5-3-4-6-13(12)21)17(16)19(27)24(2)20(23)28/h3-10H,22H2,1-2H3
InChIKeySCILXEKZNBWTRI-UHFFFAOYSA-N
MW470.28 g/mol
LogP2.95
Rot. Bonds3

About 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 46262837) has the molecular formula C20H16BrN5O4 and a molecular weight of 470.28 g/mol. Its IUPAC name is 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID46262837
Molecular FormulaC20H16BrN5O4
Molecular Weight470.28 g/mol
Exact Mass469.04
IUPAC Name6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3Br)n(-c3cc([N+](=O)[O-])ccc3N)cc2n(C)c1=O
InChIInChI=1S/C20H16BrN5O4/c1-23-16-10-25(15-9-11(26(29)30)7-8-14(15)22)18(12-5-3-4-6-13(12)21)17(16)19(27)24(2)20(23)28/h3-10H,22H2,1-2H3
InChIKeySCILXEKZNBWTRI-UHFFFAOYSA-N
XLogP2.95
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 46262837) is 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3Br)n(-c3cc([N+](=O)[O-])ccc3N)cc2n(C)c1=O.
What is the InChIKey of 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is SCILXEKZNBWTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O4/c1-23-16-10-25(15-9-11(26(29)30)7-8-14(15)22)18(12-5-3-4-6-13(12)21)17(16)19(27)24(2)20(23)28/h3-10H,22H2,1-2H3.
What are the key properties of 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 470.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 46262837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).