ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate

C24H23N5O4 — CID 123204307

IUPACethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#CC(O)C(=O)N(C)CC)c2)n1
InChIInChI=1S/C24H23N5O4/c1-4-29(3)23(31)21(30)10-9-16-7-6-8-17(13-16)22-27-18(20-15-25-11-12-26-20)14-19(28-22)24(32)33-5-2/h6-8,11-15,21,30H,4-5H2,1-3H3
InChIKeyHLQWRZVQNSCCIO-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate

ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate (PubChem CID 123204307) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate
PubChem CID123204307
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Nameethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#CC(O)C(=O)N(C)CC)c2)n1
InChIInChI=1S/C24H23N5O4/c1-4-29(3)23(31)21(30)10-9-16-7-6-8-17(13-16)22-27-18(20-15-25-11-12-26-20)14-19(28-22)24(32)33-5-2/h6-8,11-15,21,30H,4-5H2,1-3H3
InChIKeyHLQWRZVQNSCCIO-UHFFFAOYSA-N
XLogP1.97
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]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

[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
1-(1,3,7-Trimethyl-2,6-dioxopurin-8-yl)ethyl 6-methylpyridine-3-carboxylate
CID 21518021
Methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate
CID 68756951
Methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate
CID 70571556
(1-Carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate
CID 91334556
ethyl 2-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 117901746
methyl 4-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-1-methyl-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 117901801
(R)-ethyl 2-(3-((3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)phenyl)-6-(6-methylpyridin-3-yl)pyrimidine-4-carboxylate
CID 117901893
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 117902155
ethyl 5-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)imidazo[1,2-c]pyrimidine-7-carboxylate
CID 117902156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate (CID 123204307) is ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#CC(O)C(=O)N(C)CC)c2)n1.
What is the InChIKey of ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate?
The InChIKey is HLQWRZVQNSCCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-4-29(3)23(31)21(30)10-9-16-7-6-8-17(13-16)22-27-18(20-15-25-11-12-26-20)14-19(28-22)24(32)33-5-2/h6-8,11-15,21,30H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate?
ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 123204307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).