5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole

C20H20N6O2S — CID 58416143

IUPAC5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
SMILESCCOc1cc(OCC)nc(-n2ccc(-c3sc(-c4cccnc4)nc3C)n2)n1
InChIInChI=1S/C20H20N6O2S/c1-4-27-16-11-17(28-5-2)24-20(23-16)26-10-8-15(25-26)18-13(3)22-19(29-18)14-7-6-9-21-12-14/h6-12H,4-5H2,1-3H3
InChIKeyYTIIUVDINKXYKG-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.95
Rot. Bonds7

About 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole

5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole (PubChem CID 58416143) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
PubChem CID58416143
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
SMILESCCOc1cc(OCC)nc(-n2ccc(-c3sc(-c4cccnc4)nc3C)n2)n1
InChIInChI=1S/C20H20N6O2S/c1-4-27-16-11-17(28-5-2)24-20(23-16)26-10-8-15(25-26)18-13(3)22-19(29-18)14-7-6-9-21-12-14/h6-12H,4-5H2,1-3H3
InChIKeyYTIIUVDINKXYKG-UHFFFAOYSA-N
XLogP3.95
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole (CID 58416143) is 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole is CCOc1cc(OCC)nc(-n2ccc(-c3sc(-c4cccnc4)nc3C)n2)n1.
What is the InChIKey of 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is YTIIUVDINKXYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-4-27-16-11-17(28-5-2)24-20(23-16)26-10-8-15(25-26)18-13(3)22-19(29-18)14-7-6-9-21-12-14/h6-12H,4-5H2,1-3H3.
What are the key properties of 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole?
5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 408.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,6-diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 58416143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).