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

C22H29N5O2 — CID 108965646

IUPAC2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCC(C)c1ccc(NC(=O)C(C)(C)C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-16(2)17-6-8-18(9-7-17)25-19(28)22(3,4)20(29)26-12-14-27(15-13-26)21-23-10-5-11-24-21/h5-11,16H,12-15H2,1-4H3,(H,25,28)
InChIKeyNCRNOCZLGTUMPG-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.91
Rot. Bonds5

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

2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108965646) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID108965646
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCC(C)c1ccc(NC(=O)C(C)(C)C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-16(2)17-6-8-18(9-7-17)25-19(28)22(3,4)20(29)26-12-14-27(15-13-26)21-23-10-5-11-24-21/h5-11,16H,12-15H2,1-4H3,(H,25,28)
InChIKeyNCRNOCZLGTUMPG-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.91
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

N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108965652
2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108958446
N-(4-propan-2-ylphenyl)-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108979005
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
N-cyclopropyl-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108957439
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
2-methyl-2-(methylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 62835425
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60543582
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 108965646) is 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is CC(C)c1ccc(NC(=O)C(C)(C)C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is NCRNOCZLGTUMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16(2)17-6-8-18(9-7-17)25-19(28)22(3,4)20(29)26-12-14-27(15-13-26)21-23-10-5-11-24-21/h5-11,16H,12-15H2,1-4H3,(H,25,28).
What are the key properties of 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 395.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108965646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).