ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate

C13H13ClN4O2S — CID 86679315

IUPACethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2cc(Cl)nc(SC)n2)nc1
InChIInChI=1S/C13H13ClN4O2S/c1-3-20-12(19)8-4-5-10(15-7-8)17-11-6-9(14)16-13(18-11)21-2/h4-7H,3H2,1-2H3,(H,15,16,17,18)
InChIKeyZAQRTMTZOHJGNW-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.17
Rot. Bonds5

About ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate

ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate (PubChem CID 86679315) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate
PubChem CID86679315
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Nameethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2cc(Cl)nc(SC)n2)nc1
InChIInChI=1S/C13H13ClN4O2S/c1-3-20-12(19)8-4-5-10(15-7-8)17-11-6-9(14)16-13(18-11)21-2/h4-7H,3H2,1-2H3,(H,15,16,17,18)
InChIKeyZAQRTMTZOHJGNW-UHFFFAOYSA-N
XLogP3.17
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate (CID 86679315) is ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(Nc2cc(Cl)nc(SC)n2)nc1.
What is the InChIKey of ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate?
The InChIKey is ZAQRTMTZOHJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-3-20-12(19)8-4-5-10(15-7-8)17-11-6-9(14)16-13(18-11)21-2/h4-7H,3H2,1-2H3,(H,15,16,17,18).
What are the key properties of ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate?
ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 86679315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).