(E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one

C19H21N3O2 — CID 124945662

IUPAC(E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc([C@@H]2CN(C(=O)/C=C/c3ccccc3)CCO2)nc(C)n1
InChIInChI=1S/C19H21N3O2/c1-14-12-17(21-15(2)20-14)18-13-22(10-11-24-18)19(23)9-8-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3/b9-8+/t18-/m0/s1
InChIKeyBSOHIGSIPIIBBI-BLGFXRMMSA-N
MW323.40 g/mol
LogP2.71
Rot. Bonds3

About (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 124945662) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one
PubChem CID124945662
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc([C@@H]2CN(C(=O)/C=C/c3ccccc3)CCO2)nc(C)n1
InChIInChI=1S/C19H21N3O2/c1-14-12-17(21-15(2)20-14)18-13-22(10-11-24-18)19(23)9-8-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3/b9-8+/t18-/m0/s1
InChIKeyBSOHIGSIPIIBBI-BLGFXRMMSA-N
XLogP2.71
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(2R)-2-[6-methyl-4-(methylamino)-2-pyridinyl]morpholin-4-yl]-3-phenylprop-2-en-1-one
CID 124951344
(E)-1-[(2R)-2-[6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-2-pyridinyl]morpholin-4-yl]-3-phenylprop-2-en-1-one
CID 125025894
1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-2-(2-fluorophenoxy)ethanone
CID 124984679
1-[(2R)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 125017373
1-[2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110115964
1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 124945971
[2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-pyridazin-4-ylmethanone
CID 110115924
[(2R)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-pyridazin-3-ylmethanone
CID 124967851
[(2R)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-pyridin-3-ylmethanone
CID 124948273
1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 125012935
1-[2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 110116012
[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]morpholin-4-yl]-phenylmethanone
CID 110271867

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one (CID 124945662) is (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one is Cc1cc([C@@H]2CN(C(=O)/C=C/c3ccccc3)CCO2)nc(C)n1.
What is the InChIKey of (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is BSOHIGSIPIIBBI-BLGFXRMMSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14-12-17(21-15(2)20-14)18-13-22(10-11-24-18)19(23)9-8-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3/b9-8+/t18-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 323.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 124945662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).