(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C14H14N4OS — CID 121187306

IUPAC(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CC(Nc2ncccn2)C1
InChIInChI=1S/C14H14N4OS/c19-13(5-4-12-3-1-8-20-12)18-9-11(10-18)17-14-15-6-2-7-16-14/h1-8,11H,9-10H2,(H,15,16,17)/b5-4+
InChIKeyZGXPAAUQSARSMZ-SNAWJCMRSA-N
MW286.36 g/mol
LogP1.87
Rot. Bonds4

About (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 121187306) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID121187306
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CC(Nc2ncccn2)C1
InChIInChI=1S/C14H14N4OS/c19-13(5-4-12-3-1-8-20-12)18-9-11(10-18)17-14-15-6-2-7-16-14/h1-8,11H,9-10H2,(H,15,16,17)/b5-4+
InChIKeyZGXPAAUQSARSMZ-SNAWJCMRSA-N
XLogP1.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 121187306) is (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CC(Nc2ncccn2)C1.
What is the InChIKey of (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is ZGXPAAUQSARSMZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14N4OS/c19-13(5-4-12-3-1-8-20-12)18-9-11(10-18)17-14-15-6-2-7-16-14/h1-8,11H,9-10H2,(H,15,16,17)/b5-4+.
What are the key properties of (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 286.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 121187306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).