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

C18H17ClN4O2S — CID 44569221

IUPACethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C18H17ClN4O2S/c1-3-25-17(24)11(2)26-18-22-15(19)10-16(23-18)21-13-6-7-14-12(9-13)5-4-8-20-14/h4-11H,3H2,1-2H3,(H,21,22,23)
InChIKeyPYPQKIVDLUCDNN-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.47
Rot. Bonds6

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

ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate (PubChem CID 44569221) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate
PubChem CID44569221
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C18H17ClN4O2S/c1-3-25-17(24)11(2)26-18-22-15(19)10-16(23-18)21-13-6-7-14-12(9-13)5-4-8-20-14/h4-11H,3H2,1-2H3,(H,21,22,23)
InChIKeyPYPQKIVDLUCDNN-UHFFFAOYSA-N
XLogP4.47
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.47
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]sulfanylpropanoate?
The IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate (CID 44569221) is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1.
What is the InChIKey of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate?
The InChIKey is PYPQKIVDLUCDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-3-25-17(24)11(2)26-18-22-15(19)10-16(23-18)21-13-6-7-14-12(9-13)5-4-8-20-14/h4-11H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate?
ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate has a molecular weight of 388.88 g/mol, XLogP of 4.47, 6 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]sulfanylpropanoate is sourced from PubChem (CID 44569221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).