ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate

C23H19ClN4O2S — CID 24971274

IUPACethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1ccccc1
InChIInChI=1S/C23H19ClN4O2S/c1-2-30-22(29)21(15-7-4-3-5-8-15)31-23-27-19(24)14-20(28-23)26-17-10-11-18-16(13-17)9-6-12-25-18/h3-14,21H,2H2,1H3,(H,26,27,28)
InChIKeyDDDXEOMOJFWODT-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.82
Rot. Bonds7

About ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate

ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate (PubChem CID 24971274) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate
PubChem CID24971274
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1ccccc1
InChIInChI=1S/C23H19ClN4O2S/c1-2-30-22(29)21(15-7-4-3-5-8-15)31-23-27-19(24)14-20(28-23)26-17-10-11-18-16(13-17)9-6-12-25-18/h3-14,21H,2H2,1H3,(H,26,27,28)
InChIKeyDDDXEOMOJFWODT-UHFFFAOYSA-N
XLogP5.82
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate (CID 24971274) is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate is CCOC(=O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1ccccc1.
What is the InChIKey of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate?
The InChIKey is DDDXEOMOJFWODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-2-30-22(29)21(15-7-4-3-5-8-15)31-23-27-19(24)14-20(28-23)26-17-10-11-18-16(13-17)9-6-12-25-18/h3-14,21H,2H2,1H3,(H,26,27,28).
What are the key properties of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate?
ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate has a molecular weight of 450.95 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetate is sourced from PubChem (CID 24971274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).