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

C24H23N5O4 — CID 123716578

IUPACethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccn(C)n2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H23N5O4/c1-4-33-22(30)20-15-19(18-9-12-29(3)27-18)25-21(26-20)17-7-5-6-16(14-17)8-10-24(32)11-13-28(2)23(24)31/h5-7,9,12,14-15,32H,4,11,13H2,1-3H3
InChIKeyNASUVEHQEDDHOV-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.67
Rot. Bonds4

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

ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate (PubChem CID 123716578) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate
PubChem CID123716578
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Nameethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccn(C)n2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H23N5O4/c1-4-33-22(30)20-15-19(18-9-12-29(3)27-18)25-21(26-20)17-7-5-6-16(14-17)8-10-24(32)11-13-28(2)23(24)31/h5-7,9,12,14-15,32H,4,11,13H2,1-3H3
InChIKeyNASUVEHQEDDHOV-UHFFFAOYSA-N
XLogP1.67
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate (CID 123716578) is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2ccn(C)n2)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-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The InChIKey is NASUVEHQEDDHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-4-33-22(30)20-15-19(18-9-12-29(3)27-18)25-21(26-20)17-7-5-6-16(14-17)8-10-24(32)11-13-28(2)23(24)31/h5-7,9,12,14-15,32H,4,11,13H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 1.67, 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-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 123716578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).