ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate

C25H36N2O3S — CID 70389112

IUPACethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
SMILESCCCCCCCCCCSc1ncc(-c2ccc(O[C@H](C)C(=O)OCC)cc2)cn1
InChIInChI=1S/C25H36N2O3S/c1-4-6-7-8-9-10-11-12-17-31-25-26-18-22(19-27-25)21-13-15-23(16-14-21)30-20(3)24(28)29-5-2/h13-16,18-20H,4-12,17H2,1-3H3/t20-/m1/s1
InChIKeyFHYCQLNRTIARFC-HXUWFJFHSA-N
MW444.64 g/mol
LogP6.71
Rot. Bonds15

About ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate

ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate (PubChem CID 70389112) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
PubChem CID70389112
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Nameethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
SMILESCCCCCCCCCCSc1ncc(-c2ccc(O[C@H](C)C(=O)OCC)cc2)cn1
InChIInChI=1S/C25H36N2O3S/c1-4-6-7-8-9-10-11-12-17-31-25-26-18-22(19-27-25)21-13-15-23(16-14-21)30-20(3)24(28)29-5-2/h13-16,18-20H,4-12,17H2,1-3H3/t20-/m1/s1
InChIKeyFHYCQLNRTIARFC-HXUWFJFHSA-N
XLogP6.71
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate
CID 70387278
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate (CID 70389112) is ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate is CCCCCCCCCCSc1ncc(-c2ccc(O[C@H](C)C(=O)OCC)cc2)cn1.
What is the InChIKey of ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate?
The InChIKey is FHYCQLNRTIARFC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-4-6-7-8-9-10-11-12-17-31-25-26-18-22(19-27-25)21-13-15-23(16-14-21)30-20(3)24(28)29-5-2/h13-16,18-20H,4-12,17H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate?
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate has a molecular weight of 444.64 g/mol, XLogP of 6.71, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate is sourced from PubChem (CID 70389112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).