3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one

C12H16N4O3 — CID 171139446

IUPAC3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
SMILESCN(C)c1ncc(C=CC(=O)N2CC(O)CO2)cn1
InChIInChI=1S/C12H16N4O3/c1-15(2)12-13-5-9(6-14-12)3-4-11(18)16-7-10(17)8-19-16/h3-6,10,17H,7-8H2,1-2H3
InChIKeyOYQQCEYXRRVJDC-UHFFFAOYSA-N
MW264.29 g/mol
LogP-0.31
Rot. Bonds3

About 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one

3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one (PubChem CID 171139446) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
PubChem CID171139446
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
SMILESCN(C)c1ncc(C=CC(=O)N2CC(O)CO2)cn1
InChIInChI=1S/C12H16N4O3/c1-15(2)12-13-5-9(6-14-12)3-4-11(18)16-7-10(17)8-19-16/h3-6,10,17H,7-8H2,1-2H3
InChIKeyOYQQCEYXRRVJDC-UHFFFAOYSA-N
XLogP-0.31
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one
CID 131947598
3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
CID 171139940
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
CID 131927601
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 131904981
3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
CID 171139580
(1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
CID 131925601
2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 131949792
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
1-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-3-methylbutan-1-one
CID 130522667
N-[3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169465561
3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
CID 171139743
1-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-2-(4-nitrophenyl)ethanone
CID 112736898

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one?
The IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one (CID 171139446) is 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one is CN(C)c1ncc(C=CC(=O)N2CC(O)CO2)cn1.
What is the InChIKey of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one?
The InChIKey is OYQQCEYXRRVJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-15(2)12-13-5-9(6-14-12)3-4-11(18)16-7-10(17)8-19-16/h3-6,10,17H,7-8H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one?
3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one has a molecular weight of 264.29 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 171139446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).