3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide

C21H26ClN5O2 — CID 175656077

IUPAC3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCN(C(=O)CCCl)CC2)n1
InChIInChI=1S/C21H26ClN5O2/c1-26(2)21-24-13-17(15-4-3-5-16(12-15)20(23)29)19(25-21)14-7-10-27(11-8-14)18(28)6-9-22/h3-5,12-14H,6-11H2,1-2H3,(H2,23,29)
InChIKeyTVULYZQLHCZZMD-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.64
Rot. Bonds6

About 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide

3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide (PubChem CID 175656077) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
PubChem CID175656077
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCN(C(=O)CCCl)CC2)n1
InChIInChI=1S/C21H26ClN5O2/c1-26(2)21-24-13-17(15-4-3-5-16(12-15)20(23)29)19(25-21)14-7-10-27(11-8-14)18(28)6-9-22/h3-5,12-14H,6-11H2,1-2H3,(H2,23,29)
InChIKeyTVULYZQLHCZZMD-UHFFFAOYSA-N
XLogP2.64
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92618231
3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
CID 129360745
3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92618269
3-[2-(dimethylamino)-4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-5-yl]benzamide
CID 92617594
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride
CID 71298577
3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 127248883
1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 92618288
3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
CID 127248673
3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 110152850
1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one
CID 175655401
3-[2-(dimethylamino)-4-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]pyrimidin-5-yl]benzamide
CID 110266291

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide (CID 175656077) is 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide is CN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCN(C(=O)CCCl)CC2)n1.
What is the InChIKey of 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The InChIKey is TVULYZQLHCZZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-26(2)21-24-13-17(15-4-3-5-16(12-15)20(23)29)19(25-21)14-7-10-27(11-8-14)18(28)6-9-22/h3-5,12-14H,6-11H2,1-2H3,(H2,23,29).
What are the key properties of 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide has a molecular weight of 415.93 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 175656077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).