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

C22H30ClN3O2S — CID 44593531

IUPACethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)OCC
InChIInChI=1S/C22H30ClN3O2S/c1-5-7-8-9-13-18(21(27)28-6-2)29-22-25-19(23)14-20(26-22)24-17-12-10-11-15(3)16(17)4/h10-12,14,18H,5-9,13H2,1-4H3,(H,24,25,26)
InChIKeyGJJDMFOJAUUPSS-UHFFFAOYSA-N
MW436.02 g/mol
LogP6.48
Rot. Bonds11

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

ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate (PubChem CID 44593531) has the molecular formula C22H30ClN3O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate
PubChem CID44593531
Molecular FormulaC22H30ClN3O2S
Molecular Weight436.02 g/mol
Exact Mass435.17
IUPAC Nameethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)OCC
InChIInChI=1S/C22H30ClN3O2S/c1-5-7-8-9-13-18(21(27)28-6-2)29-22-25-19(23)14-20(26-22)24-17-12-10-11-15(3)16(17)4/h10-12,14,18H,5-9,13H2,1-4H3,(H,24,25,26)
InChIKeyGJJDMFOJAUUPSS-UHFFFAOYSA-N
XLogP6.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pirinixic Acid
CID 5694
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
2-[4-Chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
CID 25179909
Ethyl 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)-2-phenylacetate
CID 24971273
2-(4-Chloro-6-(4''-cyanobiphenyl-4-ylamino)pyrimidin-2-ylthio)octanoic acid
CID 25179712
(2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid
CID 25179713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate?
The IUPAC name of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate (CID 44593531) is ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate?
The canonical SMILES for ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate is CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate?
The InChIKey is GJJDMFOJAUUPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2S/c1-5-7-8-9-13-18(21(27)28-6-2)29-22-25-19(23)14-20(26-22)24-17-12-10-11-15(3)16(17)4/h10-12,14,18H,5-9,13H2,1-4H3,(H,24,25,26).
What are the key properties of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate?
ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoate has a molecular weight of 436.02 g/mol, XLogP of 6.48, 11 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]sulfanyloctanoate is sourced from PubChem (CID 44593531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).