3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one

C17H22N6O2 — CID 171139383

IUPAC3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1noc(C2CCCCN2C(=O)C=Cc2cnc(N(C)C)nc2)n1
InChIInChI=1S/C17H22N6O2/c1-12-20-16(25-21-12)14-6-4-5-9-23(14)15(24)8-7-13-10-18-17(19-11-13)22(2)3/h7-8,10-11,14H,4-6,9H2,1-3H3
InChIKeyHYVGCYRTRAGHLI-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.00
Rot. Bonds4

About 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one

3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 171139383) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID171139383
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1noc(C2CCCCN2C(=O)C=Cc2cnc(N(C)C)nc2)n1
InChIInChI=1S/C17H22N6O2/c1-12-20-16(25-21-12)14-6-4-5-9-23(14)15(24)8-7-13-10-18-17(19-11-13)22(2)3/h7-8,10-11,14H,4-6,9H2,1-3H3
InChIKeyHYVGCYRTRAGHLI-UHFFFAOYSA-N
XLogP2.00
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 53338089
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 131904981
(E)-1-[(2R)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984750
(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 51984943
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 90564068
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one
CID 72924183
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 90564067
N-ethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)azepane-1-carboxamide
CID 110196408
1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 4222127
(E)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 56728275
furan-3-yl-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95110697
(5-bromopyrimidin-2-yl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 155954695

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (CID 171139383) is 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is Cc1noc(C2CCCCN2C(=O)C=Cc2cnc(N(C)C)nc2)n1.
What is the InChIKey of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HYVGCYRTRAGHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-12-20-16(25-21-12)14-6-4-5-9-23(14)15(24)8-7-13-10-18-17(19-11-13)22(2)3/h7-8,10-11,14H,4-6,9H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 342.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171139383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).