[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C20H25N3O4S — CID 42944839

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C20H25N3O4S/c1-12-7-5-8-13(2)23(12)16(24)11-27-20(25)17-14(3)21-18(22-19(17)28-4)15-9-6-10-26-15/h6,9-10,12-13H,5,7-8,11H2,1-4H3
InChIKeyCQUTZYGFRJNSQM-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.71
Rot. Bonds5

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 42944839) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID42944839
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C20H25N3O4S/c1-12-7-5-8-13(2)23(12)16(24)11-27-20(25)17-14(3)21-18(22-19(17)28-4)15-9-6-10-26-15/h6,9-10,12-13H,5,7-8,11H2,1-4H3
InChIKeyCQUTZYGFRJNSQM-UHFFFAOYSA-N
XLogP3.71
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 42944839) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)N1C(C)CCCC1C.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is CQUTZYGFRJNSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-12-7-5-8-13(2)23(12)16(24)11-27-20(25)17-14(3)21-18(22-19(17)28-4)15-9-6-10-26-15/h6,9-10,12-13H,5,7-8,11H2,1-4H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 42944839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).