ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate

C24H21N5O4 — CID 123374053

IUPACethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H21N5O4/c1-3-33-22(30)19-14-18(20-15-25-10-11-26-20)27-21(28-19)17-6-4-5-16(13-17)7-8-24(32)9-12-29(2)23(24)31/h4-6,10-11,13-15,32H,3,9,12H2,1-2H3
InChIKeyACWMBTCVKXCOEG-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.72
Rot. Bonds4

About ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate

ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate (PubChem CID 123374053) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate
PubChem CID123374053
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Nameethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H21N5O4/c1-3-33-22(30)19-14-18(20-15-25-10-11-26-20)27-21(28-19)17-6-4-5-16(13-17)7-8-24(32)9-12-29(2)23(24)31/h4-6,10-11,13-15,32H,3,9,12H2,1-2H3
InChIKeyACWMBTCVKXCOEG-UHFFFAOYSA-N
XLogP1.72
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[1-[4-(4-Ethylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523076
US10273222, Example 54
CID 90407516
6-[[1-[4-(4-Methylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523061
ethyl 2-(2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-5-[(2-methoxyethyl)amino]pyrimidine-4-carboxylate
CID 117902379
(R)-ethyl 6-(3,5-difluorophenyl)-2-(3-((3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)phenyl)pyrimidine-4-carboxylate
CID 117902462
(R)-ethyl6-(2,5-difluorophenyl)-2-(3-((3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)phenyl)pyrimidine-4-carboxylate
CID 117902468
Ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate
CID 123293566
Ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate
CID 123421068
Ethyl 2-[2-fluoro-5-[2-(3-methoxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate
CID 124025380
[1-[(2-Methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[3-(benzylamino)imidazo[1,2-a]pyrimidin-2-yl]benzoate
CID 49844455
1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate
CID 164681744
ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate
CID 159537362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate (CID 123374053) is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate?
The InChIKey is ACWMBTCVKXCOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-3-33-22(30)19-14-18(20-15-25-10-11-26-20)27-21(28-19)17-6-4-5-16(13-17)7-8-24(32)9-12-29(2)23(24)31/h4-6,10-11,13-15,32H,3,9,12H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate?
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 123374053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).