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

C20H16Br2N4O2 — CID 5299501

IUPAC6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3cc(Br)c(N)c(Br)c3)cc2n(C)c1=O
InChIInChI=1S/C20H16Br2N4O2/c1-24-15-10-26(12-8-13(21)17(23)14(22)9-12)18(11-6-4-3-5-7-11)16(15)19(27)25(2)20(24)28/h3-10H,23H2,1-2H3
InChIKeyUKSAAYSIOHMRRJ-UHFFFAOYSA-N
MW504.18 g/mol
LogP3.80
Rot. Bonds2

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

6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 5299501) has the molecular formula C20H16Br2N4O2 and a molecular weight of 504.18 g/mol. Its IUPAC name is 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID5299501
Molecular FormulaC20H16Br2N4O2
Molecular Weight504.18 g/mol
Exact Mass501.96
IUPAC Name6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3cc(Br)c(N)c(Br)c3)cc2n(C)c1=O
InChIInChI=1S/C20H16Br2N4O2/c1-24-15-10-26(12-8-13(21)17(23)14(22)9-12)18(11-6-4-3-5-7-11)16(15)19(27)25(2)20(24)28/h3-10H,23H2,1-2H3
InChIKeyUKSAAYSIOHMRRJ-UHFFFAOYSA-N
XLogP3.80
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.18
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 5299501) is 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3)n(-c3cc(Br)c(N)c(Br)c3)cc2n(C)c1=O.
What is the InChIKey of 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is UKSAAYSIOHMRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N4O2/c1-24-15-10-26(12-8-13(21)17(23)14(22)9-12)18(11-6-4-3-5-7-11)16(15)19(27)25(2)20(24)28/h3-10H,23H2,1-2H3.
What are the key properties of 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 504.18 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5299501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).