4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one

C16H13N3O — CID 168502946

IUPAC4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nccc(-c3ccccc3)n2)C1
InChIInChI=1S/C16H13N3O/c1-2-12-10-15(20)19(11-12)16-17-9-8-14(18-16)13-6-4-3-5-7-13/h1,3-9,12H,10-11H2
InChIKeyNQRKHLXDYSRDJC-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.13
Rot. Bonds2

About 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one

4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one (PubChem CID 168502946) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one
PubChem CID168502946
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nccc(-c3ccccc3)n2)C1
InChIInChI=1S/C16H13N3O/c1-2-12-10-15(20)19(11-12)16-17-9-8-14(18-16)13-6-4-3-5-7-13/h1,3-9,12H,10-11H2
InChIKeyNQRKHLXDYSRDJC-UHFFFAOYSA-N
XLogP2.13
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
1-[4-(4-bromophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-2-one
CID 168704107
1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 168698584
1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-2-one
CID 168704108
1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168710760
1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672276
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
4-ethynyl-1-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383
1-(3-amino-2-chloro-4-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502470
1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502469

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one (CID 168502946) is 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2nccc(-c3ccccc3)n2)C1.
What is the InChIKey of 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one?
The InChIKey is NQRKHLXDYSRDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-2-12-10-15(20)19(11-12)16-17-9-8-14(18-16)13-6-4-3-5-7-13/h1,3-9,12H,10-11H2.
What are the key properties of 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one?
4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one has a molecular weight of 263.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168502946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).