4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one

C23H29N3O2 — CID 144793995

IUPAC4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nccc(/C(C)=C/C)n2)c1.CC.CN1CCC(O)C1=O
InChIInChI=1S/C16H14N2.C5H9NO2.C2H6/c1-4-12(3)15-9-10-17-16(18-15)14-8-6-7-13(5-2)11-14;1-6-3-2-4(7)5(6)8;1-2/h2,4,6-11H,1,3H3;4,7H,2-3H2,1H3;1-2H3/b12-4+;;
InChIKeyVBDZSANXXYBHCO-NOZHJXJUSA-N
MW379.50 g/mol
LogP3.78
Rot. Bonds2

About 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one

4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 144793995) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID144793995
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nccc(/C(C)=C/C)n2)c1.CC.CN1CCC(O)C1=O
InChIInChI=1S/C16H14N2.C5H9NO2.C2H6/c1-4-12(3)15-9-10-17-16(18-15)14-8-6-7-13(5-2)11-14;1-6-3-2-4(7)5(6)8;1-2/h2,4,6-11H,1,3H3;4,7H,2-3H2,1H3;1-2H3/b12-4+;;
InChIKeyVBDZSANXXYBHCO-NOZHJXJUSA-N
XLogP3.78
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987
ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol
CID 144793981
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793213
2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143406
5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143227
2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143403
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143188
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143303

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one (CID 144793995) is 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-c2nccc(/C(C)=C/C)n2)c1.CC.CN1CCC(O)C1=O.
What is the InChIKey of 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is VBDZSANXXYBHCO-NOZHJXJUSA-N. The full InChI is InChI=1S/C16H14N2.C5H9NO2.C2H6/c1-4-12(3)15-9-10-17-16(18-15)14-8-6-7-13(5-2)11-14;1-6-3-2-4(7)5(6)8;1-2/h2,4,6-11H,1,3H3;4,7H,2-3H2,1H3;1-2H3/b12-4+;;.
What are the key properties of 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one?
4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 379.50 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 144793995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).