6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

C17H16BrN3O2 — CID 71563053

IUPAC6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(/C=C/c3ccc(Br)cc3)n2C)n(C)c1=O
InChIInChI=1S/C17H16BrN3O2/c1-19-13(9-6-11-4-7-12(18)8-5-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-10H,1-3H3/b9-6+
InChIKeyKXIAPZBSMUEUCE-RMKNXTFCSA-N
MW374.24 g/mol
LogP2.51
Rot. Bonds2

About 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71563053) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71563053
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(/C=C/c3ccc(Br)cc3)n2C)n(C)c1=O
InChIInChI=1S/C17H16BrN3O2/c1-19-13(9-6-11-4-7-12(18)8-5-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-10H,1-3H3/b9-6+
InChIKeyKXIAPZBSMUEUCE-RMKNXTFCSA-N
XLogP2.51
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71563053) is 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(cc(/C=C/c3ccc(Br)cc3)n2C)n(C)c1=O.
What is the InChIKey of 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KXIAPZBSMUEUCE-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-19-13(9-6-11-4-7-12(18)8-5-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-10H,1-3H3/b9-6+.
What are the key properties of 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 374.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71563053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).