5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one

C17H16N4O — CID 141314263

IUPAC5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC1(C)CC(c2ccc(C#Cc3cncnc3)cn2)C(=O)N1
InChIInChI=1S/C17H16N4O/c1-17(2)7-14(16(22)21-17)15-6-5-12(10-20-15)3-4-13-8-18-11-19-9-13/h5-6,8-11,14H,7H2,1-2H3,(H,21,22)
InChIKeyBJPLQNGPVJYYDO-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.65
Rot. Bonds1

About 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one

5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 141314263) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID141314263
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC1(C)CC(c2ccc(C#Cc3cncnc3)cn2)C(=O)N1
InChIInChI=1S/C17H16N4O/c1-17(2)7-14(16(22)21-17)15-6-5-12(10-20-15)3-4-13-8-18-11-19-9-13/h5-6,8-11,14H,7H2,1-2H3,(H,21,22)
InChIKeyBJPLQNGPVJYYDO-UHFFFAOYSA-N
XLogP1.65
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
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 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one (CID 141314263) is 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one is CC1(C)CC(c2ccc(C#Cc3cncnc3)cn2)C(=O)N1.
What is the InChIKey of 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is BJPLQNGPVJYYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-17(2)7-14(16(22)21-17)15-6-5-12(10-20-15)3-4-13-8-18-11-19-9-13/h5-6,8-11,14H,7H2,1-2H3,(H,21,22).
What are the key properties of 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one?
5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 292.34 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 141314263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).