ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C18H21FN4O3S — CID 142350537

IUPACethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)C(/C=C/C=O)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C18H21FN4O3S/c1-2-26-18(25)13-8-21-16(17-20-5-7-27-17)22-15(13)11-23-9-12(4-3-6-24)14(19)10-23/h3-7,12,14H,2,8-11H2,1H3,(H,21,22)/b4-3+
InChIKeyQPDGKWRWSBMMCU-ONEGZZNKSA-N
MW392.46 g/mol
LogP1.34
Rot. Bonds7

About ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350537) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142350537
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Nameethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)C(/C=C/C=O)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C18H21FN4O3S/c1-2-26-18(25)13-8-21-16(17-20-5-7-27-17)22-15(13)11-23-9-12(4-3-6-24)14(19)10-23/h3-7,12,14H,2,8-11H2,1H3,(H,21,22)/b4-3+
InChIKeyQPDGKWRWSBMMCU-ONEGZZNKSA-N
XLogP1.34
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350537) is ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)C(/C=C/C=O)C2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is QPDGKWRWSBMMCU-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-2-26-18(25)13-8-21-16(17-20-5-7-27-17)22-15(13)11-23-9-12(4-3-6-24)14(19)10-23/h3-7,12,14H,2,8-11H2,1H3,(H,21,22)/b4-3+.
What are the key properties of ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).