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

C21H17BrFN3O2 — CID 4900916

IUPAC5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Br)cc3)n(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H17BrFN3O2/c1-24-17-12-26(11-13-3-9-16(23)10-4-13)19(14-5-7-15(22)8-6-14)18(17)20(27)25(2)21(24)28/h3-10,12H,11H2,1-2H3
InChIKeyVADTUXLHICMFEJ-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.66
Rot. Bonds3

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

5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 4900916) has the molecular formula C21H17BrFN3O2 and a molecular weight of 442.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID4900916
Molecular FormulaC21H17BrFN3O2
Molecular Weight442.29 g/mol
Exact Mass441.05
IUPAC Name5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Br)cc3)n(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H17BrFN3O2/c1-24-17-12-26(11-13-3-9-16(23)10-4-13)19(14-5-7-15(22)8-6-14)18(17)20(27)25(2)21(24)28/h3-10,12H,11H2,1-2H3
InChIKeyVADTUXLHICMFEJ-UHFFFAOYSA-N
XLogP3.66
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 4900916) is 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccc(Br)cc3)n(Cc3ccc(F)cc3)cc2n(C)c1=O.
What is the InChIKey of 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is VADTUXLHICMFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O2/c1-24-17-12-26(11-13-3-9-16(23)10-4-13)19(14-5-7-15(22)8-6-14)18(17)20(27)25(2)21(24)28/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 442.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4900916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).