4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one

C21H23N3O — CID 53493902

IUPAC4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one
SMILESCC(C)N1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C21H23N3O/c1-16(2)24-20(25)23(15-21(24,3)4)19-13-12-18(14-22-19)11-10-17-8-6-5-7-9-17/h5-9,12-14,16H,15H2,1-4H3
InChIKeyDXQNSMRICOYPJA-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.91
Rot. Bonds2

About 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one

4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one (PubChem CID 53493902) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one
PubChem CID53493902
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one
SMILESCC(C)N1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C21H23N3O/c1-16(2)24-20(25)23(15-21(24,3)4)19-13-12-18(14-22-19)11-10-17-8-6-5-7-9-17/h5-9,12-14,16H,15H2,1-4H3
InChIKeyDXQNSMRICOYPJA-UHFFFAOYSA-N
XLogP3.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one?
The IUPAC name of 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one (CID 53493902) is 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one?
The canonical SMILES for 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one is CC(C)N1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C.
What is the InChIKey of 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one?
The InChIKey is DXQNSMRICOYPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16(2)24-20(25)23(15-21(24,3)4)19-13-12-18(14-22-19)11-10-17-8-6-5-7-9-17/h5-9,12-14,16H,15H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one?
4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one has a molecular weight of 333.44 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 53493902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).