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

C24H26FN3O5 — CID 159537362

IUPACethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)ncc1CCCOC
InChIInChI=1S/C24H26FN3O5/c1-4-33-22(29)20-17(6-5-13-32-3)15-26-21(27-20)18-14-16(7-8-19(18)25)9-10-24(31)11-12-28(2)23(24)30/h7-8,14-15,31H,4-6,11-13H2,1-3H3/t24-/m0/s1
InChIKeyXEDPNKRUWXEQJB-DEOSSOPVSA-N
MW455.49 g/mol
LogP1.98
Rot. Bonds7

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

ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate (PubChem CID 159537362) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate
PubChem CID159537362
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Nameethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)ncc1CCCOC
InChIInChI=1S/C24H26FN3O5/c1-4-33-22(29)20-17(6-5-13-32-3)15-26-21(27-20)18-14-16(7-8-19(18)25)9-10-24(31)11-12-28(2)23(24)30/h7-8,14-15,31H,4-6,11-13H2,1-3H3/t24-/m0/s1
InChIKeyXEDPNKRUWXEQJB-DEOSSOPVSA-N
XLogP1.98
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate?
The IUPAC name of 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) is ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)ncc1CCCOC.
What is the InChIKey of ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate?
The InChIKey is XEDPNKRUWXEQJB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-4-33-22(29)20-17(6-5-13-32-3)15-26-21(27-20)18-14-16(7-8-19(18)25)9-10-24(31)11-12-28(2)23(24)30/h7-8,14-15,31H,4-6,11-13H2,1-3H3/t24-/m0/s1.
What are the key properties of ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate?
ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 159537362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).