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

C18H23FN4O2S — CID 142350492

IUPACethyl 6-[[3-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESC/C=C/C1CN(CC2=C(C(=O)OCC)CN=C(c3nccs3)N2)CC1F
InChIInChI=1S/C18H23FN4O2S/c1-3-5-12-9-23(10-14(12)19)11-15-13(18(24)25-4-2)8-21-16(22-15)17-20-6-7-26-17/h3,5-7,12,14H,4,8-11H2,1-2H3,(H,21,22)/b5-3+
InChIKeyHYAHERHKODXTPF-HWKANZROSA-N
MW378.47 g/mol
LogP2.16
Rot. Bonds6

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

ethyl 6-[[3-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350492) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 6-[[3-fluoro-4-[(E)-prop-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)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142350492
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Nameethyl 6-[[3-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESC/C=C/C1CN(CC2=C(C(=O)OCC)CN=C(c3nccs3)N2)CC1F
InChIInChI=1S/C18H23FN4O2S/c1-3-5-12-9-23(10-14(12)19)11-15-13(18(24)25-4-2)8-21-16(22-15)17-20-6-7-26-17/h3,5-7,12,14H,4,8-11H2,1-2H3,(H,21,22)/b5-3+
InChIKeyHYAHERHKODXTPF-HWKANZROSA-N
XLogP2.16
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-fluoro-4-[(E)-prop-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)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350492) is ethyl 6-[[3-fluoro-4-[(E)-prop-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)-prop-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)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is C/C=C/C1CN(CC2=C(C(=O)OCC)CN=C(c3nccs3)N2)CC1F.
What is the InChIKey of ethyl 6-[[3-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HYAHERHKODXTPF-HWKANZROSA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-3-5-12-9-23(10-14(12)19)11-15-13(18(24)25-4-2)8-21-16(22-15)17-20-6-7-26-17/h3,5-7,12,14H,4,8-11H2,1-2H3,(H,21,22)/b5-3+.
What are the key properties of ethyl 6-[[3-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[[3-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).