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

C21H23ClN4O2S — CID 24971275

IUPACethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate
SMILESCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIInChI=1S/C21H23ClN4O2S/c1-3-5-8-17(20(27)28-4-2)29-21-25-18(22)13-19(26-21)24-15-9-10-16-14(12-15)7-6-11-23-16/h6-7,9-13,17H,3-5,8H2,1-2H3,(H,24,25,26)
InChIKeyPGDAEUTURQTTPZ-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.64
Rot. Bonds9

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

ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate (PubChem CID 24971275) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate
PubChem CID24971275
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate
SMILESCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIInChI=1S/C21H23ClN4O2S/c1-3-5-8-17(20(27)28-4-2)29-21-25-18(22)13-19(26-21)24-15-9-10-16-14(12-15)7-6-11-23-16/h6-7,9-13,17H,3-5,8H2,1-2H3,(H,24,25,26)
InChIKeyPGDAEUTURQTTPZ-UHFFFAOYSA-N
XLogP5.64
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.64
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]sulfanylhexanoate?
The IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate (CID 24971275) is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate?
The canonical SMILES for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate is CCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate?
The InChIKey is PGDAEUTURQTTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-3-5-8-17(20(27)28-4-2)29-21-25-18(22)13-19(26-21)24-15-9-10-16-14(12-15)7-6-11-23-16/h6-7,9-13,17H,3-5,8H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate?
ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate has a molecular weight of 430.96 g/mol, XLogP of 5.64, 9 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]sulfanylhexanoate is sourced from PubChem (CID 24971275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).