ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate

C13H17N5O2S — CID 81494839

IUPACethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCNc1cc(-n2cc(C(=O)OCC)cn2)nc(SC)n1
InChIInChI=1S/C13H17N5O2S/c1-4-14-10-6-11(17-13(16-10)21-3)18-8-9(7-15-18)12(19)20-5-2/h6-8H,4-5H2,1-3H3,(H,14,16,17)
InChIKeyBJKVTKCHQUPKDV-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.99
Rot. Bonds6

About ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate

ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 81494839) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID81494839
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Nameethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCNc1cc(-n2cc(C(=O)OCC)cn2)nc(SC)n1
InChIInChI=1S/C13H17N5O2S/c1-4-14-10-6-11(17-13(16-10)21-3)18-8-9(7-15-18)12(19)20-5-2/h6-8H,4-5H2,1-3H3,(H,14,16,17)
InChIKeyBJKVTKCHQUPKDV-UHFFFAOYSA-N
XLogP1.99
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate (CID 81494839) is ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate is CCNc1cc(-n2cc(C(=O)OCC)cn2)nc(SC)n1.
What is the InChIKey of ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is BJKVTKCHQUPKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-4-14-10-6-11(17-13(16-10)21-3)18-8-9(7-15-18)12(19)20-5-2/h6-8H,4-5H2,1-3H3,(H,14,16,17).
What are the key properties of ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate?
ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 81494839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).