ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate

C23H36N4O3S — CID 66877121

IUPACethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
SMILESCCCSc1nc(N2CCCC(CC(=O)OCC)C2)ncc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H36N4O3S/c1-3-13-31-22-19(21(29)25-18-10-6-5-7-11-18)15-24-23(26-22)27-12-8-9-17(16-27)14-20(28)30-4-2/h15,17-18H,3-14,16H2,1-2H3,(H,25,29)
InChIKeyXUFGXZDAIGQNRW-UHFFFAOYSA-N
MW448.63 g/mol
LogP4.21
Rot. Bonds9

About ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate

ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate (PubChem CID 66877121) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
PubChem CID66877121
Molecular FormulaC23H36N4O3S
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Nameethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
SMILESCCCSc1nc(N2CCCC(CC(=O)OCC)C2)ncc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H36N4O3S/c1-3-13-31-22-19(21(29)25-18-10-6-5-7-11-18)15-24-23(26-22)27-12-8-9-17(16-27)14-20(28)30-4-2/h15,17-18H,3-14,16H2,1-2H3,(H,25,29)
InChIKeyXUFGXZDAIGQNRW-UHFFFAOYSA-N
XLogP4.21
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate (CID 66877121) is ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate is CCCSc1nc(N2CCCC(CC(=O)OCC)C2)ncc1C(=O)NC1CCCCC1.
What is the InChIKey of ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The InChIKey is XUFGXZDAIGQNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-3-13-31-22-19(21(29)25-18-10-6-5-7-11-18)15-24-23(26-22)27-12-8-9-17(16-27)14-20(28)30-4-2/h15,17-18H,3-14,16H2,1-2H3,(H,25,29).
What are the key properties of ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate has a molecular weight of 448.63 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate is sourced from PubChem (CID 66877121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).