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

C19H20BrN3O3 — CID 46262835

IUPAC5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Br)cc3)n(CC3CCCO3)cc2n(C)c1=O
InChIInChI=1S/C19H20BrN3O3/c1-21-15-11-23(10-14-4-3-9-26-14)17(12-5-7-13(20)8-6-12)16(15)18(24)22(2)19(21)25/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyCXFYMXHQTCSGBY-UHFFFAOYSA-N
MW418.29 g/mol
LogP2.65
Rot. Bonds3

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

5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 46262835) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID46262835
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Br)cc3)n(CC3CCCO3)cc2n(C)c1=O
InChIInChI=1S/C19H20BrN3O3/c1-21-15-11-23(10-14-4-3-9-26-14)17(12-5-7-13(20)8-6-12)16(15)18(24)22(2)19(21)25/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyCXFYMXHQTCSGBY-UHFFFAOYSA-N
XLogP2.65
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2047685
5-(4-bromophenyl)-1,3-dimethyl-6-pyridin-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 18524051
5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 16764561
5-amino-3-bromo-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 80501846
5-amino-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 79356056
1,3-dimethyl-5-phenyl-6-(pyridin-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 664477
1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile
CID 71900037
ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate
CID 16761622
2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione
CID 40908099
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
5-acetyl-3-methyl-1-[2-(oxolan-2-yl)ethyl]pyrimidine-2,4-dione
CID 80648817

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 46262835) is 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccc(Br)cc3)n(CC3CCCO3)cc2n(C)c1=O.
What is the InChIKey of 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is CXFYMXHQTCSGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-21-15-11-23(10-14-4-3-9-26-14)17(12-5-7-13(20)8-6-12)16(15)18(24)22(2)19(21)25/h5-8,11,14H,3-4,9-10H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 418.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1,3-dimethyl-6-(oxolan-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 46262835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).