1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one

C21H25ClN4O — CID 175655401

IUPAC1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN4O/c1-14(2)20(27)26-10-8-15(9-11-26)19-18(13-23-21(24-19)25(3)4)16-6-5-7-17(22)12-16/h5-7,12-13,15H,1,8-11H2,2-4H3
InChIKeyFAWVGLOWTFAIFT-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.15
Rot. Bonds4

About 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one

1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 175655401) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID175655401
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN4O/c1-14(2)20(27)26-10-8-15(9-11-26)19-18(13-23-21(24-19)25(3)4)16-6-5-7-17(22)12-16/h5-7,12-13,15H,1,8-11H2,2-4H3
InChIKeyFAWVGLOWTFAIFT-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.15
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

1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 92618288
5-(3-chlorophenyl)-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 90058477
1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
5-(3-chlorophenyl)-4-(1-ethylsulfonylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine
CID 110266454
3-[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92618231
3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 175656077
1-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 92616414
(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616167
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616345
5-(3-chlorophenyl)-N,N-dimethyl-4-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 92617455
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one (CID 175655401) is 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is FAWVGLOWTFAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-14(2)20(27)26-10-8-15(9-11-26)19-18(13-23-21(24-19)25(3)4)16-6-5-7-17(22)12-16/h5-7,12-13,15H,1,8-11H2,2-4H3.
What are the key properties of 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one?
1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 384.91 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 175655401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).