pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate

C20H21N3O3S — CID 123680895

IUPACpyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate
SMILESCCc1cc(CCc2cnc(C(=O)Oc3ccncn3)s2)cc(CC)c1O
InChIInChI=1S/C20H21N3O3S/c1-3-14-9-13(10-15(4-2)18(14)24)5-6-16-11-22-19(27-16)20(25)26-17-7-8-21-12-23-17/h7-12,24H,3-6H2,1-2H3
InChIKeyNZJDLUAHFJSHPX-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.77
Rot. Bonds7

About pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate

pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate (PubChem CID 123680895) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namepyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate
PubChem CID123680895
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namepyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate
SMILESCCc1cc(CCc2cnc(C(=O)Oc3ccncn3)s2)cc(CC)c1O
InChIInChI=1S/C20H21N3O3S/c1-3-14-9-13(10-15(4-2)18(14)24)5-6-16-11-22-19(27-16)20(25)26-17-7-8-21-12-23-17/h7-12,24H,3-6H2,1-2H3
InChIKeyNZJDLUAHFJSHPX-UHFFFAOYSA-N
XLogP3.77
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate (CID 123680895) is pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate is CCc1cc(CCc2cnc(C(=O)Oc3ccncn3)s2)cc(CC)c1O.
What is the InChIKey of pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate?
The InChIKey is NZJDLUAHFJSHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-14-9-13(10-15(4-2)18(14)24)5-6-16-11-22-19(27-16)20(25)26-17-7-8-21-12-23-17/h7-12,24H,3-6H2,1-2H3.
What are the key properties of pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate?
pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-yl 5-[2-(3,5-diethyl-4-hydroxyphenyl)ethyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 123680895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).