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

C22H18BrN5O3 — CID 1289854

IUPAC1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1[C@H]1C=C(c2ccc(Br)cc2)Nc2nc(N3C(=O)CCC3=O)nn21
InChIInChI=1S/C22H18BrN5O3/c1-31-18-5-3-2-4-15(18)17-12-16(13-6-8-14(23)9-7-13)24-21-25-22(26-28(17)21)27-19(29)10-11-20(27)30/h2-9,12,17H,10-11H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyJWLQLRULXYBVJP-QGZVFWFLSA-N
MW480.32 g/mol
LogP3.76
Rot. Bonds4

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

1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 1289854) has the molecular formula C22H18BrN5O3 and a molecular weight of 480.32 g/mol. Its IUPAC name is 1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID1289854
Molecular FormulaC22H18BrN5O3
Molecular Weight480.32 g/mol
Exact Mass479.06
IUPAC Name1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1[C@H]1C=C(c2ccc(Br)cc2)Nc2nc(N3C(=O)CCC3=O)nn21
InChIInChI=1S/C22H18BrN5O3/c1-31-18-5-3-2-4-15(18)17-12-16(13-6-8-14(23)9-7-13)24-21-25-22(26-28(17)21)27-19(29)10-11-20(27)30/h2-9,12,17H,10-11H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyJWLQLRULXYBVJP-QGZVFWFLSA-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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Related Compounds

1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 662550
1-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 3075113
1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 1287313
1-[(7S)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 136912620
[(7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-methylsulfonylazanide
CID 135995325
(7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136815743
(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136715249
(7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931136
(7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931135
2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione
CID 3697010
(7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736430
5-(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2921137

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 1289854) is 1-[(7R)-5-(4-bromophenyl)-7-(2-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-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is COc1ccccc1[C@H]1C=C(c2ccc(Br)cc2)Nc2nc(N3C(=O)CCC3=O)nn21.
What is the InChIKey of 1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is JWLQLRULXYBVJP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18BrN5O3/c1-31-18-5-3-2-4-15(18)17-12-16(13-6-8-14(23)9-7-13)24-21-25-22(26-28(17)21)27-19(29)10-11-20(27)30/h2-9,12,17H,10-11H2,1H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of 1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
1-[(7R)-5-(4-bromophenyl)-7-(2-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-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1289854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).