ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C22H28N6O5S — CID 58542173

IUPACethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2nccc(-n3nnc4c(OCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C22H28N6O5S/c1-3-32-21(29)15-7-9-16(10-8-15)24-22-23-12-11-19(25-22)28-17-5-4-6-18(20(17)26-27-28)33-13-14-34(2,30)31/h4-6,11-12,15-16H,3,7-10,13-14H2,1-2H3,(H,23,24,25)
InChIKeyHVUOXXMEXWWSGB-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.17
Rot. Bonds9

About ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 58542173) has the molecular formula C22H28N6O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID58542173
Molecular FormulaC22H28N6O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Nameethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2nccc(-n3nnc4c(OCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C22H28N6O5S/c1-3-32-21(29)15-7-9-16(10-8-15)24-22-23-12-11-19(25-22)28-17-5-4-6-18(20(17)26-27-28)33-13-14-34(2,30)31/h4-6,11-12,15-16H,3,7-10,13-14H2,1-2H3,(H,23,24,25)
InChIKeyHVUOXXMEXWWSGB-UHFFFAOYSA-N
XLogP2.17
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 58542173) is ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Nc2nccc(-n3nnc4c(OCCS(C)(=O)=O)cccc43)n2)CC1.
What is the InChIKey of ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is HVUOXXMEXWWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5S/c1-3-32-21(29)15-7-9-16(10-8-15)24-22-23-12-11-19(25-22)28-17-5-4-6-18(20(17)26-27-28)33-13-14-34(2,30)31/h4-6,11-12,15-16H,3,7-10,13-14H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58542173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).