3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one

C19H18FN3O — CID 70925537

IUPAC3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)C(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C
InChIInChI=1S/C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)8-7-13-5-4-6-15(20)9-13/h4-6,9,11-12,16H,10H2,1-3H3
InChIKeyBIHSKGYQWXRSGG-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.74
Rot. Bonds1

About 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one

3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one (PubChem CID 70925537) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
PubChem CID70925537
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)C(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C
InChIInChI=1S/C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)8-7-13-5-4-6-15(20)9-13/h4-6,9,11-12,16H,10H2,1-3H3
InChIKeyBIHSKGYQWXRSGG-UHFFFAOYSA-N
XLogP2.74
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one (CID 70925537) is 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one is CN1C(=O)C(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C.
What is the InChIKey of 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
The InChIKey is BIHSKGYQWXRSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)8-7-13-5-4-6-15(20)9-13/h4-6,9,11-12,16H,10H2,1-3H3.
What are the key properties of 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one has a molecular weight of 323.37 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 70925537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).