2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H21N5O2 — CID 2951841

IUPAC2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1=CC(c2ccccc2)n2nc(N3C(=O)C4CCCCC4C3=O)nc2N1
InChIInChI=1S/C20H21N5O2/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/h2-4,7-8,11,14-16H,5-6,9-10H2,1H3,(H,21,22,23)
InChIKeyQYOZLEKFBWXXNT-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.88
Rot. Bonds2

About 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2951841) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 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,4,5,6,7,7a-hexahydroisoindole-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,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2951841
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1=CC(c2ccccc2)n2nc(N3C(=O)C4CCCCC4C3=O)nc2N1
InChIInChI=1S/C20H21N5O2/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/h2-4,7-8,11,14-16H,5-6,9-10H2,1H3,(H,21,22,23)
InChIKeyQYOZLEKFBWXXNT-UHFFFAOYSA-N
XLogP2.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136688990
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
4-[[(7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
CID 947895
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
4-methyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 2921310
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
(3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136899173
(3aS,7aS)-2-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136752308
N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide
CID 137090898
(3aS,7aS)-2-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136752264
2-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4545809
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

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,4,5,6,7,7a-hexahydroisoindole-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,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2951841) is 2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-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,4,5,6,7,7a-hexahydroisoindole-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,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1=CC(c2ccccc2)n2nc(N3C(=O)C4CCCCC4C3=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,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QYOZLEKFBWXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/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/h2-4,7-8,11,14-16H,5-6,9-10H2,1H3,(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,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 363.42 g/mol, XLogP of 2.88, 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,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2951841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).