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

C22H20BrN3O3 — CID 5297149

IUPAC5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCOc1ccccc1-n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H20BrN3O3/c1-4-29-18-8-6-5-7-16(18)26-13-17-19(21(27)25(3)22(28)24(17)2)20(26)14-9-11-15(23)12-10-14/h5-13H,4H2,1-3H3
InChIKeyXEFDXCVEQZDLTD-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.86
Rot. Bonds4

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

5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 5297149) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID5297149
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCOc1ccccc1-n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H20BrN3O3/c1-4-29-18-8-6-5-7-16(18)26-13-17-19(21(27)25(3)22(28)24(17)2)20(26)14-9-11-15(23)12-10-14/h5-13H,4H2,1-3H3
InChIKeyXEFDXCVEQZDLTD-UHFFFAOYSA-N
XLogP3.86
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromophenyl)-6-(2,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 18524055
5-(4-bromophenyl)-1,3-dimethyl-6-pyridin-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 18524051
5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 92678518
5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 20894920
6-(8-aminonaphthalen-1-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2044425
1,3,6-trimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 753688
6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 5299501
6-(2-aminophenyl)-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2023561
5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 46262835
6-(2-methoxydibenzofuran-3-yl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 4036165
(9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500761
1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2047685

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 5297149) is 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is CCOc1ccccc1-n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is XEFDXCVEQZDLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-4-29-18-8-6-5-7-16(18)26-13-17-19(21(27)25(3)22(28)24(17)2)20(26)14-9-11-15(23)12-10-14/h5-13H,4H2,1-3H3.
What are the key properties of 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 454.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5297149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).