ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate

C30H50N2O4S — CID 46838466

IUPACethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate
SMILESCCCCC(Sc1nc(OCCC2CCCCCC2)cc(OCCC2CCCCCC2)n1)C(=O)OCC
InChIInChI=1S/C30H50N2O4S/c1-3-5-18-26(29(33)34-4-2)37-30-31-27(35-21-19-24-14-10-6-7-11-15-24)23-28(32-30)36-22-20-25-16-12-8-9-13-17-25/h23-26H,3-22H2,1-2H3
InChIKeyZPGUVCLWWJKIAM-UHFFFAOYSA-N
MW534.81 g/mol
LogP8.17
Rot. Bonds15

About ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate

ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate (PubChem CID 46838466) has the molecular formula C30H50N2O4S and a molecular weight of 534.81 g/mol. Its IUPAC name is ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate
PubChem CID46838466
Molecular FormulaC30H50N2O4S
Molecular Weight534.81 g/mol
Exact Mass534.35
IUPAC Nameethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate
SMILESCCCCC(Sc1nc(OCCC2CCCCCC2)cc(OCCC2CCCCCC2)n1)C(=O)OCC
InChIInChI=1S/C30H50N2O4S/c1-3-5-18-26(29(33)34-4-2)37-30-31-27(35-21-19-24-14-10-6-7-11-15-24)23-28(32-30)36-22-20-25-16-12-8-9-13-17-25/h23-26H,3-22H2,1-2H3
InChIKeyZPGUVCLWWJKIAM-UHFFFAOYSA-N
XLogP8.17
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate?
The IUPAC name of ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate (CID 46838466) is ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate.
What is the SMILES notation for ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate?
The canonical SMILES for ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate is CCCCC(Sc1nc(OCCC2CCCCCC2)cc(OCCC2CCCCCC2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate?
The InChIKey is ZPGUVCLWWJKIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O4S/c1-3-5-18-26(29(33)34-4-2)37-30-31-27(35-21-19-24-14-10-6-7-11-15-24)23-28(32-30)36-22-20-25-16-12-8-9-13-17-25/h23-26H,3-22H2,1-2H3.
What are the key properties of ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate?
ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate has a molecular weight of 534.81 g/mol, XLogP of 8.17, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate is sourced from PubChem (CID 46838466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).