1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

C22H18BrN5O3 — CID 663166

IUPAC1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIInChI=1S/C22H18BrN5O3/c1-31-16-8-4-14(5-9-16)18-12-17(13-2-6-15(23)7-3-13)24-21-25-22(26-28(18)21)27-19(29)10-11-20(27)30/h2-9,12,18H,10-11H2,1H3,(H,24,25,26)
InChIKeyORSHASBOSZNMPQ-UHFFFAOYSA-N
MW480.32 g/mol
LogP3.76
Rot. Bonds4

About 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 663166) has the molecular formula C22H18BrN5O3 and a molecular weight of 480.32 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID663166
Molecular FormulaC22H18BrN5O3
Molecular Weight480.32 g/mol
Exact Mass479.06
IUPAC Name1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIInChI=1S/C22H18BrN5O3/c1-31-16-8-4-14(5-9-16)18-12-17(13-2-6-15(23)7-3-13)24-21-25-22(26-28(18)21)27-19(29)10-11-20(27)30/h2-9,12,18H,10-11H2,1H3,(H,24,25,26)
InChIKeyORSHASBOSZNMPQ-UHFFFAOYSA-N
XLogP3.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 663166) is 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1.
What is the InChIKey of 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is ORSHASBOSZNMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O3/c1-31-16-8-4-14(5-9-16)18-12-17(13-2-6-15(23)7-3-13)24-21-25-22(26-28(18)21)27-19(29)10-11-20(27)30/h2-9,12,18H,10-11H2,1H3,(H,24,25,26).
What are the key properties of 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 480.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 663166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).