N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C18H24N5O+ — CID 8542754

IUPACN-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C18H23N5O/c1-14-4-5-16(12-15(14)2)21-17(24)13-22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3,(H,21,24)/p+1
InChIKeyBZQOOHKVULZYRS-UHFFFAOYSA-O
MW326.42 g/mol
LogP0.44
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8542754) has the molecular formula C18H24N5O+ and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8542754
Molecular FormulaC18H24N5O+
Molecular Weight326.42 g/mol
Exact Mass326.20
IUPAC NameN-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C18H23N5O/c1-14-4-5-16(12-15(14)2)21-17(24)13-22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3,(H,21,24)/p+1
InChIKeyBZQOOHKVULZYRS-UHFFFAOYSA-O
XLogP0.44
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7436916
N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542873
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
N-dibenzofuran-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8548338
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9338914
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9443438
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7419228

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8542754) is N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCN(c3ncccn3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is BZQOOHKVULZYRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5O/c1-14-4-5-16(12-15(14)2)21-17(24)13-22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3,(H,21,24)/p+1.
What are the key properties of N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 326.42 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8542754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).