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

C22H22ClN3O2S — CID 24971273

IUPACethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)c1ccccc1
InChIInChI=1S/C22H22ClN3O2S/c1-4-28-21(27)20(16-10-6-5-7-11-16)29-22-25-18(23)13-19(26-22)24-17-12-8-9-14(2)15(17)3/h5-13,20H,4H2,1-3H3,(H,24,25,26)
InChIKeyBSULAJVIYMOMRF-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.89
Rot. Bonds7

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

ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate (PubChem CID 24971273) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate
PubChem CID24971273
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Nameethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)c1ccccc1
InChIInChI=1S/C22H22ClN3O2S/c1-4-28-21(27)20(16-10-6-5-7-11-16)29-22-25-18(23)13-19(26-22)24-17-12-8-9-14(2)15(17)3/h5-13,20H,4H2,1-3H3,(H,24,25,26)
InChIKeyBSULAJVIYMOMRF-UHFFFAOYSA-N
XLogP5.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate (CID 24971273) is ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate is CCOC(=O)C(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)c1ccccc1.
What is the InChIKey of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate?
The InChIKey is BSULAJVIYMOMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-4-28-21(27)20(16-10-6-5-7-11-16)29-22-25-18(23)13-19(26-22)24-17-12-8-9-14(2)15(17)3/h5-13,20H,4H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate?
ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-phenylacetate has a molecular weight of 427.96 g/mol, XLogP of 5.89, 7 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]sulfanyl-2-phenylacetate is sourced from PubChem (CID 24971273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).