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

C17H15ClN4O2S — CID 24971271

IUPACethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-24-16(23)10-25-17-21-14(18)9-15(22-17)20-12-5-6-13-11(8-12)4-3-7-19-13/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyRGBSKQRTBGODPP-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.08
Rot. Bonds6

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

ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate (PubChem CID 24971271) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate
PubChem CID24971271
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-24-16(23)10-25-17-21-14(18)9-15(22-17)20-12-5-6-13-11(8-12)4-3-7-19-13/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyRGBSKQRTBGODPP-UHFFFAOYSA-N
XLogP4.08
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.08
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]sulfanylacetate?
The IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate (CID 24971271) is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1.
What is the InChIKey of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is RGBSKQRTBGODPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-2-24-16(23)10-25-17-21-14(18)9-15(22-17)20-12-5-6-13-11(8-12)4-3-7-19-13/h3-9H,2,10H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 374.85 g/mol, XLogP of 4.08, 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]sulfanylacetate is sourced from PubChem (CID 24971271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).