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

C20H16BrN3O2 — CID 4972163

IUPAC6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3Br)cc2n(C)c1=O
InChIInChI=1S/C20H16BrN3O2/c1-22-16-12-24(15-11-7-6-10-14(15)21)18(13-8-4-3-5-9-13)17(16)19(25)23(2)20(22)26/h3-12H,1-2H3
InChIKeyDAXITMCKTLNZTN-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.46
Rot. Bonds2

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

6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 4972163) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID4972163
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3Br)cc2n(C)c1=O
InChIInChI=1S/C20H16BrN3O2/c1-22-16-12-24(15-11-7-6-10-14(15)21)18(13-8-4-3-5-9-13)17(16)19(25)23(2)20(22)26/h3-12H,1-2H3
InChIKeyDAXITMCKTLNZTN-UHFFFAOYSA-N
XLogP3.46
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 4972163) is 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3Br)cc2n(C)c1=O.
What is the InChIKey of 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is DAXITMCKTLNZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-22-16-12-24(15-11-7-6-10-14(15)21)18(13-8-4-3-5-9-13)17(16)19(25)23(2)20(22)26/h3-12H,1-2H3.
What are the key properties of 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 410.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4972163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).