ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate

C20H24N6O4S — CID 135885942

IUPACethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)n1
InChIInChI=1S/C20H24N6O4S/c1-5-30-18(29)9-14-10-31-20(22-14)24-16(27)7-6-15-12(3)25-26(13(15)4)19-21-11(2)8-17(28)23-19/h8,10H,5-7,9H2,1-4H3,(H,21,23,28)(H,22,24,27)
InChIKeyPHLUKNVGWQXKIZ-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.01
Rot. Bonds8

About ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 135885942) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID135885942
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Nameethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)n1
InChIInChI=1S/C20H24N6O4S/c1-5-30-18(29)9-14-10-31-20(22-14)24-16(27)7-6-15-12(3)25-26(13(15)4)19-21-11(2)8-17(28)23-19/h8,10H,5-7,9H2,1-4H3,(H,21,23,28)(H,22,24,27)
InChIKeyPHLUKNVGWQXKIZ-UHFFFAOYSA-N
XLogP2.01
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate (CID 135885942) is ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)n1.
What is the InChIKey of ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PHLUKNVGWQXKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-5-30-18(29)9-14-10-31-20(22-14)24-16(27)7-6-15-12(3)25-26(13(15)4)19-21-11(2)8-17(28)23-19/h8,10H,5-7,9H2,1-4H3,(H,21,23,28)(H,22,24,27).
What are the key properties of ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 444.52 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 135885942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).