4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione

C18H18N6O2 — CID 666745

IUPAC4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCc1cc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)n2ncnc2n1
InChIInChI=1S/C18H18N6O2/c1-13-9-15(24-18(21-13)19-12-20-24)22-10-16(25)23(17(26)11-22)8-7-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3
InChIKeyHCLLNKNCTGRTQE-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.85
Rot. Bonds4

About 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione

4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione (PubChem CID 666745) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione
PubChem CID666745
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCc1cc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)n2ncnc2n1
InChIInChI=1S/C18H18N6O2/c1-13-9-15(24-18(21-13)19-12-20-24)22-10-16(25)23(17(26)11-22)8-7-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3
InChIKeyHCLLNKNCTGRTQE-UHFFFAOYSA-N
XLogP0.85
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.85
H-Bond Donors ≤ 50
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 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione?
The IUPAC name of 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione (CID 666745) is 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione?
The canonical SMILES for 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione is Cc1cc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)n2ncnc2n1.
What is the InChIKey of 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione?
The InChIKey is HCLLNKNCTGRTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-13-9-15(24-18(21-13)19-12-20-24)22-10-16(25)23(17(26)11-22)8-7-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3.
What are the key properties of 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione?
4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione has a molecular weight of 350.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-(2-phenylethyl)piperazine-2,6-dione is sourced from PubChem (CID 666745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).