(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C22H22N4O2 — CID 125007040

IUPAC(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1noc(C)c1-c1nccc([C@@H]2CCCN2C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C22H22N4O2/c1-15-21(16(2)28-25-15)22-23-13-12-18(24-22)19-9-6-14-26(19)20(27)11-10-17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14H2,1-2H3/b11-10+/t19-/m0/s1
InChIKeyUKOYKGWZPLZMOT-VYENPZKTSA-N
MW374.44 g/mol
LogP4.13
Rot. Bonds4

About (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 125007040) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID125007040
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1noc(C)c1-c1nccc([C@@H]2CCCN2C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C22H22N4O2/c1-15-21(16(2)28-25-15)22-23-13-12-18(24-22)19-9-6-14-26(19)20(27)11-10-17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14H2,1-2H3/b11-10+/t19-/m0/s1
InChIKeyUKOYKGWZPLZMOT-VYENPZKTSA-N
XLogP4.13
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 125011304
1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 110135347
[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110135398
1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 124961219
1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 110129249
1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 4222127
(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 125005357
(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110107615
(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 42765189
(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110091124
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334
(E)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 175652538

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 125007040) is (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is Cc1noc(C)c1-c1nccc([C@@H]2CCCN2C(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is UKOYKGWZPLZMOT-VYENPZKTSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15-21(16(2)28-25-15)22-23-13-12-18(24-22)19-9-6-14-26(19)20(27)11-10-17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14H2,1-2H3/b11-10+/t19-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 374.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 125007040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).