(E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal

C15H21N5O2 — CID 177305924

IUPAC(E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal
SMILESO=C/C=C/N1CC(CNc2nccc(N3CCOCC3)n2)C1
InChIInChI=1S/C15H21N5O2/c21-7-1-4-19-11-13(12-19)10-17-15-16-3-2-14(18-15)20-5-8-22-9-6-20/h1-4,7,13H,5-6,8-12H2,(H,16,17,18)/b4-1+
InChIKeyXFHRMFWAJVOSCV-DAFODLJHSA-N
MW303.37 g/mol
LogP0.37
Rot. Bonds6

About (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal

(E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal (PubChem CID 177305924) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal
PubChem CID177305924
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name(E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal
SMILESO=C/C=C/N1CC(CNc2nccc(N3CCOCC3)n2)C1
InChIInChI=1S/C15H21N5O2/c21-7-1-4-19-11-13(12-19)10-17-15-16-3-2-14(18-15)20-5-8-22-9-6-20/h1-4,7,13H,5-6,8-12H2,(H,16,17,18)/b4-1+
InChIKeyXFHRMFWAJVOSCV-DAFODLJHSA-N
XLogP0.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal?
The IUPAC name of (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal (CID 177305924) is (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal?
The canonical SMILES for (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal is O=C/C=C/N1CC(CNc2nccc(N3CCOCC3)n2)C1.
What is the InChIKey of (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal?
The InChIKey is XFHRMFWAJVOSCV-DAFODLJHSA-N. The full InChI is InChI=1S/C15H21N5O2/c21-7-1-4-19-11-13(12-19)10-17-15-16-3-2-14(18-15)20-5-8-22-9-6-20/h1-4,7,13H,5-6,8-12H2,(H,16,17,18)/b4-1+.
What are the key properties of (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal?
(E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal has a molecular weight of 303.37 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]azetidin-1-yl]prop-2-enal is sourced from PubChem (CID 177305924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).