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

C24H29ClN4O2S — CID 24971278

IUPACethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate
SMILESCCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)OCC
InChIInChI=1S/C24H29ClN4O2S/c1-3-5-6-7-10-20(23(30)31-4-2)32-24-28-21(25)15-22(29-24)27-16-17-11-12-19-18(14-17)9-8-13-26-19/h8-9,11-15,20H,3-7,10,16H2,1-2H3,(H,27,28,29)
InChIKeyBFCFGUPNXICZMR-UHFFFAOYSA-N
MW473.04 g/mol
LogP6.28
Rot. Bonds12

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

ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate (PubChem CID 24971278) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate
PubChem CID24971278
Molecular FormulaC24H29ClN4O2S
Molecular Weight473.04 g/mol
Exact Mass472.17
IUPAC Nameethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate
SMILESCCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)OCC
InChIInChI=1S/C24H29ClN4O2S/c1-3-5-6-7-10-20(23(30)31-4-2)32-24-28-21(25)15-22(29-24)27-16-17-11-12-19-18(14-17)9-8-13-26-19/h8-9,11-15,20H,3-7,10,16H2,1-2H3,(H,27,28,29)
InChIKeyBFCFGUPNXICZMR-UHFFFAOYSA-N
XLogP6.28
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 56.28
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate?
The IUPAC name of ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate (CID 24971278) is ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate.
What is the SMILES notation for ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate?
The canonical SMILES for ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate is CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate?
The InChIKey is BFCFGUPNXICZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-3-5-6-7-10-20(23(30)31-4-2)32-24-28-21(25)15-22(29-24)27-16-17-11-12-19-18(14-17)9-8-13-26-19/h8-9,11-15,20H,3-7,10,16H2,1-2H3,(H,27,28,29).
What are the key properties of ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate?
ethyl 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate has a molecular weight of 473.04 g/mol, XLogP of 6.28, 12 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-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoate is sourced from PubChem (CID 24971278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).