ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate

C17H20ClN3O2S — CID 44569220

IUPACethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1
InChIInChI=1S/C17H20ClN3O2S/c1-5-23-16(22)12(4)24-17-20-14(18)9-15(21-17)19-13-8-6-7-10(2)11(13)3/h6-9,12H,5H2,1-4H3,(H,19,20,21)
InChIKeyYAQGSLNNQIOOHS-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.53
Rot. Bonds6

About ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate

ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate (PubChem CID 44569220) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate
PubChem CID44569220
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Nameethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1
InChIInChI=1S/C17H20ClN3O2S/c1-5-23-16(22)12(4)24-17-20-14(18)9-15(21-17)19-13-8-6-7-10(2)11(13)3/h6-9,12H,5H2,1-4H3,(H,19,20,21)
InChIKeyYAQGSLNNQIOOHS-UHFFFAOYSA-N
XLogP4.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pirinixic Acid
CID 5694
2-((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)-N-(2-hydroxyethyl)acetamide
CID 68851
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid
CID 24816385
2-[4-Chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
CID 155560868
2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetic acid
CID 24828806
ethyl 2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetate
CID 24971272
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)propanoic acid
CID 11978565
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)-2-methylpropanoic acid
CID 11978570
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)hexanoic acid
CID 24816384
Ethyl 2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoate
CID 44593531
Ethyl 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)-2-phenylacetate
CID 24971273
2-[4-Chloro-6-(3-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
CID 76324599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate (CID 44569220) is ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1.
What is the InChIKey of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate?
The InChIKey is YAQGSLNNQIOOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-5-23-16(22)12(4)24-17-20-14(18)9-15(21-17)19-13-8-6-7-10(2)11(13)3/h6-9,12H,5H2,1-4H3,(H,19,20,21).
What are the key properties of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate?
ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate has a molecular weight of 365.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 44569220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).