ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate

C16H14N4O2S — CID 59468622

IUPACethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1
InChIInChI=1S/C16H14N4O2S/c1-2-22-15(21)14-6-5-13(23-14)12-7-9-18-16(20-12)19-11-4-3-8-17-10-11/h3-10H,2H2,1H3,(H,18,19,20)
InChIKeyMWJDXJZSIDQORH-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.52
Rot. Bonds5

About ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate

ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate (PubChem CID 59468622) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate
PubChem CID59468622
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Nameethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1
InChIInChI=1S/C16H14N4O2S/c1-2-22-15(21)14-6-5-13(23-14)12-7-9-18-16(20-12)19-11-4-3-8-17-10-11/h3-10H,2H2,1H3,(H,18,19,20)
InChIKeyMWJDXJZSIDQORH-UHFFFAOYSA-N
XLogP3.52
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate (CID 59468622) is ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate is CCOC(=O)c1ccc(-c2ccnc(Nc3cccnc3)n2)s1.
What is the InChIKey of ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate?
The InChIKey is MWJDXJZSIDQORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-2-22-15(21)14-6-5-13(23-14)12-7-9-18-16(20-12)19-11-4-3-8-17-10-11/h3-10H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate?
ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 59468622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).