tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate

C21H29N5O4S — CID 156689939

IUPACtert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(-c2ccnc(S(C)(=O)=O)n2)cn1
InChIInChI=1S/C21H29N5O4S/c1-6-16-14-25(20(27)30-21(2,3)4)11-12-26(16)18-8-7-15(13-23-18)17-9-10-22-19(24-17)31(5,28)29/h7-10,13,16H,6,11-12,14H2,1-5H3
InChIKeyPKYBRVMNMSBKEF-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 156689939) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID156689939
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Nametert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(-c2ccnc(S(C)(=O)=O)n2)cn1
InChIInChI=1S/C21H29N5O4S/c1-6-16-14-25(20(27)30-21(2,3)4)11-12-26(16)18-8-7-15(13-23-18)17-9-10-22-19(24-17)31(5,28)29/h7-10,13,16H,6,11-12,14H2,1-5H3
InChIKeyPKYBRVMNMSBKEF-UHFFFAOYSA-N
XLogP2.78
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 156689939) is tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate is CCC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(-c2ccnc(S(C)(=O)=O)n2)cn1.
What is the InChIKey of tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PKYBRVMNMSBKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-6-16-14-25(20(27)30-21(2,3)4)11-12-26(16)18-8-7-15(13-23-18)17-9-10-22-19(24-17)31(5,28)29/h7-10,13,16H,6,11-12,14H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-4-[5-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 156689939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).