2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C21H27N5O2 — CID 108961846

IUPAC2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCc1cccc(CNC(=O)C(C)(C)C(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C21H27N5O2/c1-16-6-4-7-17(14-16)15-24-18(27)21(2,3)19(28)25-10-12-26(13-11-25)20-22-8-5-9-23-20/h4-9,14H,10-13,15H2,1-3H3,(H,24,27)
InChIKeyLWOSTHMBYYPBPH-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.78
Rot. Bonds5

About 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108961846) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID108961846
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCc1cccc(CNC(=O)C(C)(C)C(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C21H27N5O2/c1-16-6-4-7-17(14-16)15-24-18(27)21(2,3)19(28)25-10-12-26(13-11-25)20-22-8-5-9-23-20/h4-9,14H,10-13,15H2,1-3H3,(H,24,27)
InChIKeyLWOSTHMBYYPBPH-UHFFFAOYSA-N
XLogP1.78
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.78
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-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide
CID 108961838
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108962413
N-[(3-methylphenyl)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109210191
[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109347052
[5-[(3-methylphenyl)methylamino]pyrazin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109280389
2-(4-acetylpiperazin-1-yl)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109254741
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
2,2-dimethyl-3-oxo-3-(4-phenylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 108963654

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 108961846) is 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is Cc1cccc(CNC(=O)C(C)(C)C(=O)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is LWOSTHMBYYPBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16-6-4-7-17(14-16)15-24-18(27)21(2,3)19(28)25-10-12-26(13-11-25)20-22-8-5-9-23-20/h4-9,14H,10-13,15H2,1-3H3,(H,24,27).
What are the key properties of 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 381.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108961846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).