N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide

C17H22N5O+ — CID 7446364

IUPACN-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C[NH+]2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21N5O/c1-14(23)20-16-5-3-15(4-6-16)13-21-9-11-22(12-10-21)17-18-7-2-8-19-17/h2-8H,9-13H2,1H3,(H,20,23)/p+1
InChIKeyIRDHLTZKFXMMMJ-UHFFFAOYSA-O
MW312.40 g/mol
LogP0.34
Rot. Bonds4

About N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide

N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide (PubChem CID 7446364) has the molecular formula C17H22N5O+ and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
PubChem CID7446364
Molecular FormulaC17H22N5O+
Molecular Weight312.40 g/mol
Exact Mass312.18
IUPAC NameN-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C[NH+]2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21N5O/c1-14(23)20-16-5-3-15(4-6-16)13-21-9-11-22(12-10-21)17-18-7-2-8-19-17/h2-8H,9-13H2,1H3,(H,20,23)/p+1
InChIKeyIRDHLTZKFXMMMJ-UHFFFAOYSA-O
XLogP0.34
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
N-(4-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7436916
N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6942850
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413720
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9338914
N-(4-ethylphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223112
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108818827
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650
N-methyl-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542339

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide (CID 7446364) is N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide is CC(=O)Nc1ccc(C[NH+]2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide?
The InChIKey is IRDHLTZKFXMMMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O/c1-14(23)20-16-5-3-15(4-6-16)13-21-9-11-22(12-10-21)17-18-7-2-8-19-17/h2-8H,9-13H2,1H3,(H,20,23)/p+1.
What are the key properties of N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide?
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide has a molecular weight of 312.40 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 7446364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).