butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione

C20H21N5O6 — CID 135473391

IUPACbutanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
SMILESCC1=CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O
InChIInChI=1S/C16H15N5O2.C4H6O4/c1-10-9-12(11-5-3-2-4-6-11)21-15(17-10)18-16(19-21)20-13(22)7-8-14(20)23;5-3(6)1-2-4(7)8/h2-6,9,12H,7-8H2,1H3,(H,17,18,19);1-2H2,(H,5,6)(H,7,8)
InChIKeyBUYNHDDLJDJECU-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.79
Rot. Bonds5

About butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione

butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione (PubChem CID 135473391) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Namebutanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
PubChem CID135473391
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Namebutanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
SMILESCC1=CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O
InChIInChI=1S/C16H15N5O2.C4H6O4/c1-10-9-12(11-5-3-2-4-6-11)21-15(17-10)18-16(19-21)20-13(22)7-8-14(20)23;5-3(6)1-2-4(7)8/h2-6,9,12H,7-8H2,1H3,(H,17,18,19);1-2H2,(H,5,6)(H,7,8)
InChIKeyBUYNHDDLJDJECU-UHFFFAOYSA-N
XLogP1.79
TPSA154.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
5-[(5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid
CID 3149397
Butanoic acid, 4-((7-(4-chlorophenyl)-4,7-dihydro-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 2903933
2-(5-methyl-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 661941
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-[7-(4-Methylphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione
CID 2946126
2-(5-methyl-7-phenyl-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 3704171
1-[7-(4-Chloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-pyrrolidine-2,5-dione
CID 135473393
Butanoic acid, 4-((1,7-dihydro-5-(4-methylphenyl)-7-phenyl(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 3075020
4-[(5,7-Diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
CID 3300223
1-[7-(4-Fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 4271990

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione (CID 135473391) is butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione is CC1=CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is BUYNHDDLJDJECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.C4H6O4/c1-10-9-12(11-5-3-2-4-6-11)21-15(17-10)18-16(19-21)20-13(22)7-8-14(20)23;5-3(6)1-2-4(7)8/h2-6,9,12H,7-8H2,1H3,(H,17,18,19);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 427.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 135473391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).