N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C19H22ClN5O2 — CID 108965652

IUPACN-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCC(C)(C(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H22ClN5O2/c1-19(2,16(26)23-15-6-4-14(20)5-7-15)17(27)24-10-12-25(13-11-24)18-21-8-3-9-22-18/h3-9H,10-13H2,1-2H3,(H,23,26)
InChIKeyXJGSTVHJACSPGK-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.44
Rot. Bonds4

About N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108965652) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID108965652
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC NameN-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCC(C)(C(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H22ClN5O2/c1-19(2,16(26)23-15-6-4-14(20)5-7-15)17(27)24-10-12-25(13-11-24)18-21-8-3-9-22-18/h3-9H,10-13H2,1-2H3,(H,23,26)
InChIKeyXJGSTVHJACSPGK-UHFFFAOYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108965646
N-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960941
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]acetamide
CID 8816059
N-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108979011
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
N-cyclopropyl-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108957439
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108962413
2-methyl-2-(methylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 62835425
N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205846
N-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108964923
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-phenylpropanamide
CID 108960744
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide
CID 108965494

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 108965652) is N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is CC(C)(C(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is XJGSTVHJACSPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-19(2,16(26)23-15-6-4-14(20)5-7-15)17(27)24-10-12-25(13-11-24)18-21-8-3-9-22-18/h3-9H,10-13H2,1-2H3,(H,23,26).
What are the key properties of N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 387.87 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108965652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).