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

C22H18BrN3O3 — CID 20894933

IUPAC5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3cccc(Br)c3)n(CC(=O)c3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C22H18BrN3O3/c1-24-17-12-26(13-18(27)14-7-4-3-5-8-14)20(15-9-6-10-16(23)11-15)19(17)21(28)25(2)22(24)29/h3-12H,13H2,1-2H3
InChIKeyUKDXYSGAYBJDIR-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.35
Rot. Bonds4

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

5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 20894933) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID20894933
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3cccc(Br)c3)n(CC(=O)c3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C22H18BrN3O3/c1-24-17-12-26(13-18(27)14-7-4-3-5-8-14)20(15-9-6-10-16(23)11-15)19(17)21(28)25(2)22(24)29/h3-12H,13H2,1-2H3
InChIKeyUKDXYSGAYBJDIR-UHFFFAOYSA-N
XLogP3.35
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 20894933) is 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3cccc(Br)c3)n(CC(=O)c3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is UKDXYSGAYBJDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-24-17-12-26(13-18(27)14-7-4-3-5-8-14)20(15-9-6-10-16(23)11-15)19(17)21(28)25(2)22(24)29/h3-12H,13H2,1-2H3.
What are the key properties of 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 452.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20894933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).