(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one

C21H23N3O — CID 67437318

IUPAC(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C[C@@H]1C(C)(C)C
InChIInChI=1S/C21H23N3O/c1-21(2,3)18-15-24(20(25)23(18)4)19-13-12-17(14-22-19)11-10-16-8-6-5-7-9-16/h5-9,12-14,18H,15H2,1-4H3/t18-/m1/s1
InChIKeyOUDHLZMJARLHAV-GOSISDBHSA-N
MW333.44 g/mol
LogP3.77
Rot. Bonds1

About (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one

(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one (PubChem CID 67437318) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
PubChem CID67437318
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C[C@@H]1C(C)(C)C
InChIInChI=1S/C21H23N3O/c1-21(2,3)18-15-24(20(25)23(18)4)19-13-12-17(14-22-19)11-10-16-8-6-5-7-9-16/h5-9,12-14,18H,15H2,1-4H3/t18-/m1/s1
InChIKeyOUDHLZMJARLHAV-GOSISDBHSA-N
XLogP3.77
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.77
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 (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one?
The IUPAC name of (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one (CID 67437318) is (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one.
What is the SMILES notation for (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one?
The canonical SMILES for (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one is CN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C[C@@H]1C(C)(C)C.
What is the InChIKey of (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one?
The InChIKey is OUDHLZMJARLHAV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O/c1-21(2,3)18-15-24(20(25)23(18)4)19-13-12-17(14-22-19)11-10-16-8-6-5-7-9-16/h5-9,12-14,18H,15H2,1-4H3/t18-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one?
(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one has a molecular weight of 333.44 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one is sourced from PubChem (CID 67437318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).