2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one

C26H25N3O — CID 172787270

IUPAC2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one
SMILESCN1C(C)(C)CC(=O)C1(Cc1ccccc1)c1ncc(C#Cc2ccccc2)cn1
InChIInChI=1S/C26H25N3O/c1-25(2)17-23(30)26(29(25)3,16-21-12-8-5-9-13-21)24-27-18-22(19-28-24)15-14-20-10-6-4-7-11-20/h4-13,18-19H,16-17H2,1-3H3
InChIKeyPBNDWDBNFWVTNF-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.00
Rot. Bonds3

About 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one

2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one (PubChem CID 172787270) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one.

Molecular Properties

Compound Name2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one
PubChem CID172787270
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one
SMILESCN1C(C)(C)CC(=O)C1(Cc1ccccc1)c1ncc(C#Cc2ccccc2)cn1
InChIInChI=1S/C26H25N3O/c1-25(2)17-23(30)26(29(25)3,16-21-12-8-5-9-13-21)24-27-18-22(19-28-24)15-14-20-10-6-4-7-11-20/h4-13,18-19H,16-17H2,1-3H3
InChIKeyPBNDWDBNFWVTNF-UHFFFAOYSA-N
XLogP4.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one?
The IUPAC name of 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one (CID 172787270) is 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one.
What is the SMILES notation for 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one?
The canonical SMILES for 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one is CN1C(C)(C)CC(=O)C1(Cc1ccccc1)c1ncc(C#Cc2ccccc2)cn1.
What is the InChIKey of 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one?
The InChIKey is PBNDWDBNFWVTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-25(2)17-23(30)26(29(25)3,16-21-12-8-5-9-13-21)24-27-18-22(19-28-24)15-14-20-10-6-4-7-11-20/h4-13,18-19H,16-17H2,1-3H3.
What are the key properties of 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one?
2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one has a molecular weight of 395.51 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one is sourced from PubChem (CID 172787270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).