ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate

C23H25FN4O5 — CID 123421068

IUPACethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C#CC3(O)CCN(C)C3=O)ccc2F)ncc1NCCOC
InChIInChI=1S/C23H25FN4O5/c1-4-33-21(29)19-18(25-10-12-32-3)14-26-20(27-19)16-13-15(5-6-17(16)24)7-8-23(31)9-11-28(2)22(23)30/h5-6,13-14,25,31H,4,9-12H2,1-3H3
InChIKeyREIPQRAWCBUFSS-UHFFFAOYSA-N
MW456.47 g/mol
LogP1.46
Rot. Bonds7

About ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate

ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate (PubChem CID 123421068) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate
PubChem CID123421068
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Nameethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C#CC3(O)CCN(C)C3=O)ccc2F)ncc1NCCOC
InChIInChI=1S/C23H25FN4O5/c1-4-33-21(29)19-18(25-10-12-32-3)14-26-20(27-19)16-13-15(5-6-17(16)24)7-8-23(31)9-11-28(2)22(23)30/h5-6,13-14,25,31H,4,9-12H2,1-3H3
InChIKeyREIPQRAWCBUFSS-UHFFFAOYSA-N
XLogP1.46
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate (CID 123421068) is ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2cc(C#CC3(O)CCN(C)C3=O)ccc2F)ncc1NCCOC.
What is the InChIKey of ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate?
The InChIKey is REIPQRAWCBUFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-4-33-21(29)19-18(25-10-12-32-3)14-26-20(27-19)16-13-15(5-6-17(16)24)7-8-23(31)9-11-28(2)22(23)30/h5-6,13-14,25,31H,4,9-12H2,1-3H3.
What are the key properties of ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate?
ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-methoxyethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 123421068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).