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

C16H18F4N4O3S — CID 139302843

IUPACethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(F)C(O)C(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H18F4N4O3S/c1-2-27-13(25)9-5-22-11(12-21-3-4-28-12)23-10(9)6-24-7-15(17,18)14(26)16(19,20)8-24/h3-4,14,26H,2,5-8H2,1H3,(H,22,23)
InChIKeyIPVNAOCYXQBOIR-UHFFFAOYSA-N
MW422.40 g/mol
LogP1.26
Rot. Bonds5

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

ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139302843) has the molecular formula C16H18F4N4O3S and a molecular weight of 422.40 g/mol. Its IUPAC name is ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID139302843
Molecular FormulaC16H18F4N4O3S
Molecular Weight422.40 g/mol
Exact Mass422.10
IUPAC Nameethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(F)C(O)C(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H18F4N4O3S/c1-2-27-13(25)9-5-22-11(12-21-3-4-28-12)23-10(9)6-24-7-15(17,18)14(26)16(19,20)8-24/h3-4,14,26H,2,5-8H2,1H3,(H,22,23)
InChIKeyIPVNAOCYXQBOIR-UHFFFAOYSA-N
XLogP1.26
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 139302843) is ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)C(O)C(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is IPVNAOCYXQBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4O3S/c1-2-27-13(25)9-5-22-11(12-21-3-4-28-12)23-10(9)6-24-7-15(17,18)14(26)16(19,20)8-24/h3-4,14,26H,2,5-8H2,1H3,(H,22,23).
What are the key properties of ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139302843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).