ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C15H18F2N4O3S — CID 142350477

IUPACethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(O)C(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C15H18F2N4O3S/c1-2-24-14(23)9-5-19-12(13-18-3-4-25-13)20-10(9)6-21-7-11(22)15(16,17)8-21/h3-4,11,22H,2,5-8H2,1H3,(H,19,20)
InChIKeyFZHHXWGCAYJQJL-UHFFFAOYSA-N
MW372.40 g/mol
LogP0.62
Rot. Bonds5

About ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350477) has the molecular formula C15H18F2N4O3S and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142350477
Molecular FormulaC15H18F2N4O3S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Nameethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(O)C(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C15H18F2N4O3S/c1-2-24-14(23)9-5-19-12(13-18-3-4-25-13)20-10(9)6-21-7-11(22)15(16,17)8-21/h3-4,11,22H,2,5-8H2,1H3,(H,19,20)
InChIKeyFZHHXWGCAYJQJL-UHFFFAOYSA-N
XLogP0.62
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350477) is ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(O)C(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is FZHHXWGCAYJQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3S/c1-2-24-14(23)9-5-19-12(13-18-3-4-25-13)20-10(9)6-21-7-11(22)15(16,17)8-21/h3-4,11,22H,2,5-8H2,1H3,(H,19,20).
What are the key properties of ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).