N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide

C18H16N4O3 — CID 140729025

IUPACN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(NC(=O)c3ccncn3)c2)C1=O
InChIInChI=1S/C18H16N4O3/c1-22-10-8-18(25,17(22)24)7-5-13-3-2-4-14(11-13)21-16(23)15-6-9-19-12-20-15/h2-4,6,9,11-12,25H,8,10H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyZDJCTMUTXFCHSX-SFHVURJKSA-N
MW336.35 g/mol
LogP0.67
Rot. Bonds2

About N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide

N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 140729025) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
PubChem CID140729025
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(NC(=O)c3ccncn3)c2)C1=O
InChIInChI=1S/C18H16N4O3/c1-22-10-8-18(25,17(22)24)7-5-13-3-2-4-14(11-13)21-16(23)15-6-9-19-12-20-15/h2-4,6,9,11-12,25H,8,10H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyZDJCTMUTXFCHSX-SFHVURJKSA-N
XLogP0.67
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide
CID 140667679
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 122508511
N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
CID 122508619
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide
CID 122508705
(3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one
CID 141444915
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
CID 122508504
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
CID 130261652
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(5-methyl-1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 122508602
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
CID 123801360
(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 158179069
3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123350679
(3R)-3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340543

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide (CID 140729025) is N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide is CN1CC[C@@](O)(C#Cc2cccc(NC(=O)c3ccncn3)c2)C1=O.
What is the InChIKey of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is ZDJCTMUTXFCHSX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-22-10-8-18(25,17(22)24)7-5-13-3-2-4-14(11-13)21-16(23)15-6-9-19-12-20-15/h2-4,6,9,11-12,25H,8,10H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide?
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 140729025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).