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

C23H27ClN4O2S — CID 24971276

IUPACethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIInChI=1S/C23H27ClN4O2S/c1-3-5-6-7-10-19(22(29)30-4-2)31-23-27-20(24)15-21(28-23)26-17-11-12-18-16(14-17)9-8-13-25-18/h8-9,11-15,19H,3-7,10H2,1-2H3,(H,26,27,28)
InChIKeyORXHKXASVGJXOO-UHFFFAOYSA-N
MW459.02 g/mol
LogP6.42
Rot. Bonds11

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

ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate (PubChem CID 24971276) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate
PubChem CID24971276
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Nameethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIInChI=1S/C23H27ClN4O2S/c1-3-5-6-7-10-19(22(29)30-4-2)31-23-27-20(24)15-21(28-23)26-17-11-12-18-16(14-17)9-8-13-25-18/h8-9,11-15,19H,3-7,10H2,1-2H3,(H,26,27,28)
InChIKeyORXHKXASVGJXOO-UHFFFAOYSA-N
XLogP6.42
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{[4-Chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl}octanoic acid
CID 16753427
Ethyl 2-((4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl)thio)hexanoate
CID 24971275
2-({4-Chloro-6-[(quinolin-6-ylmethyl)amino]pyrimidin-2-yl}sulfanyl)octanoic acid
CID 16753431
Ethyl 2-{[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl}acetate
CID 24971271
Ethyl 2-{[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl}-2-phenylacetate
CID 24971274
Ethyl 2-({4-chloro-6-[(quinolin-6-ylmethyl)amino]pyrimidin-2-yl}sulfanyl)octanoate
CID 24971278
2-(4-Chloro-6-(quinolin-6-ylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 53317141
2-[4-Chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid
CID 16753378
2-[4-Chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid
CID 16753426
2-[4-Chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid
CID 16753430
Ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoate
CID 44569221
2-[4-Chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid
CID 44569242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate?
The IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate (CID 24971276) is ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate?
The canonical SMILES for ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate is CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate?
The InChIKey is ORXHKXASVGJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-3-5-6-7-10-19(22(29)30-4-2)31-23-27-20(24)15-21(28-23)26-17-11-12-18-16(14-17)9-8-13-25-18/h8-9,11-15,19H,3-7,10H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate?
ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoate has a molecular weight of 459.02 g/mol, XLogP of 6.42, 11 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]sulfanyloctanoate is sourced from PubChem (CID 24971276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).