5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

C22H20BrN3O2 — CID 92678518

IUPAC5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESC[C@@H](c1ccccc1)n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H20BrN3O2/c1-14(15-7-5-4-6-8-15)26-13-18-19(21(27)25(3)22(28)24(18)2)20(26)16-9-11-17(23)12-10-16/h4-14H,1-3H3/t14-/m0/s1
InChIKeyWXTVKQIDZVKQCI-AWEZNQCLSA-N
MW438.33 g/mol
LogP4.08
Rot. Bonds3

About 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 92678518) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID92678518
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESC[C@@H](c1ccccc1)n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H20BrN3O2/c1-14(15-7-5-4-6-8-15)26-13-18-19(21(27)25(3)22(28)24(18)2)20(26)16-9-11-17(23)12-10-16/h4-14H,1-3H3/t14-/m0/s1
InChIKeyWXTVKQIDZVKQCI-AWEZNQCLSA-N
XLogP4.08
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 92678518) is 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is C[C@@H](c1ccccc1)n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is WXTVKQIDZVKQCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-14(15-7-5-4-6-8-15)26-13-18-19(21(27)25(3)22(28)24(18)2)20(26)16-9-11-17(23)12-10-16/h4-14H,1-3H3/t14-/m0/s1.
What are the key properties of 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 438.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 92678518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).