ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate

C17H20N2O2S — CID 10663222

IUPACethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate
SMILESCCCC(Sc1ccccc1)c1ncc(C(=O)OCC)cn1
InChIInChI=1S/C17H20N2O2S/c1-3-8-15(22-14-9-6-5-7-10-14)16-18-11-13(12-19-16)17(20)21-4-2/h5-7,9-12,15H,3-4,8H2,1-2H3
InChIKeyOPVBSVMLKYWREL-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.29
Rot. Bonds7

About ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate

ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate (PubChem CID 10663222) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate
PubChem CID10663222
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Nameethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate
SMILESCCCC(Sc1ccccc1)c1ncc(C(=O)OCC)cn1
InChIInChI=1S/C17H20N2O2S/c1-3-8-15(22-14-9-6-5-7-10-14)16-18-11-13(12-19-16)17(20)21-4-2/h5-7,9-12,15H,3-4,8H2,1-2H3
InChIKeyOPVBSVMLKYWREL-UHFFFAOYSA-N
XLogP4.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
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ethyl 4-phenylsulfanylbenzoate
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ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
CID 158970570
CID 158970570
ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate
CID 57478250
ethyl 6-(2-hydroxyphenyl)sulfanylpyridine-3-carboxylate
CID 62028773
ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
CID 86174143
ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate (CID 10663222) is ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate is CCCC(Sc1ccccc1)c1ncc(C(=O)OCC)cn1.
What is the InChIKey of ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate?
The InChIKey is OPVBSVMLKYWREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-3-8-15(22-14-9-6-5-7-10-14)16-18-11-13(12-19-16)17(20)21-4-2/h5-7,9-12,15H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate?
ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate has a molecular weight of 316.43 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-phenylsulfanylbutyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 10663222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).