2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H19N5O2 — CID 661941

IUPAC2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(c2ccccc2)n2nc(N3C(=O)C4CC=CCC4C3=O)nc2N1
InChIInChI=1S/C20H19N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,11,14-16H,9-10H2,1H3,(H,21,22,23)
InChIKeyNSKQPWDRULQQDX-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.65
Rot. Bonds2

About 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 661941) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID661941
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(c2ccccc2)n2nc(N3C(=O)C4CC=CCC4C3=O)nc2N1
InChIInChI=1S/C20H19N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,11,14-16H,9-10H2,1H3,(H,21,22,23)
InChIKeyNSKQPWDRULQQDX-UHFFFAOYSA-N
XLogP2.65
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

Butanoic acid, 4-((4,7-dihydro-5-methyl-7-phenyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 3075110
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
2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 665695
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 2921551
2-(5,7-diphenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 665735
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 661898
2,5-Pyrrolidinedione, 1-(5,7-bis(4-chlorophenyl)-1,7-dihydro(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075019
2,5-Pyrrolidinedione, 1-(5,7-diphenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075111
2,5-Pyrrolidinedione, 1-(5-(4-methylphenyl)-7-phenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075113
1-(5-Oxo-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
CID 660700
2-(5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 2932971
1-[7-(4-Methylphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione
CID 2946126

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 661941) is 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC(c2ccccc2)n2nc(N3C(=O)C4CC=CCC4C3=O)nc2N1.
What is the InChIKey of 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NSKQPWDRULQQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,11,14-16H,9-10H2,1H3,(H,21,22,23).
What are the key properties of 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 361.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 661941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).