6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

C23H21N5O3 — CID 144793987

IUPAC6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2cc(-c3ncccn3)cc(C(N)=O)n2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C18H12N4O.C5H9NO2/c1-2-12-5-3-6-13(9-12)15-10-14(11-16(22-15)17(19)23)18-20-7-4-8-21-18;1-6-3-2-4(7)5(6)8/h1,3-11H,(H2,19,23);4,7H,2-3H2,1H3
InChIKeyJKYWCGAOESGUAQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.50
Rot. Bonds3

About 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 144793987) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID144793987
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2cc(-c3ncccn3)cc(C(N)=O)n2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C18H12N4O.C5H9NO2/c1-2-12-5-3-6-13(9-12)15-10-14(11-16(22-15)17(19)23)18-20-7-4-8-21-18;1-6-3-2-4(7)5(6)8/h1,3-11H,(H2,19,23);4,7H,2-3H2,1H3
InChIKeyJKYWCGAOESGUAQ-UHFFFAOYSA-N
XLogP1.50
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793995
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
CID 123801360
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
6-(3-ethynylphenyl)-4-methylpyridine-2-carboxamide
CID 144793661
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
2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143428
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol
CID 144793981
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (CID 144793987) is 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-c2cc(-c3ncccn3)cc(C(N)=O)n2)c1.CN1CCC(O)C1=O.
What is the InChIKey of 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is JKYWCGAOESGUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O.C5H9NO2/c1-2-12-5-3-6-13(9-12)15-10-14(11-16(22-15)17(19)23)18-20-7-4-8-21-18;1-6-3-2-4(7)5(6)8/h1,3-11H,(H2,19,23);4,7H,2-3H2,1H3.
What are the key properties of 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 415.45 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 144793987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).