(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone

C12H19N4O+ — CID 123694464

IUPAC(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2CC[N+](C)(C)CC2)n1
InChIInChI=1S/C12H19N4O/c1-10-13-5-4-11(14-10)12(17)15-6-8-16(2,3)9-7-15/h4-5H,6-9H2,1-3H3/q+1
InChIKeyUCZDLELNOAGXEM-UHFFFAOYSA-N
MW235.31 g/mol
LogP0.32
Rot. Bonds1

About (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone

(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone (PubChem CID 123694464) has the molecular formula C12H19N4O+ and a molecular weight of 235.31 g/mol. Its IUPAC name is (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone
PubChem CID123694464
Molecular FormulaC12H19N4O+
Molecular Weight235.31 g/mol
Exact Mass235.16
IUPAC Name(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2CC[N+](C)(C)CC2)n1
InChIInChI=1S/C12H19N4O/c1-10-13-5-4-11(14-10)12(17)15-6-8-16(2,3)9-7-15/h4-5H,6-9H2,1-3H3/q+1
InChIKeyUCZDLELNOAGXEM-UHFFFAOYSA-N
XLogP0.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]ethanone
CID 47255982
(3-aminoazetidin-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 130925967
[4-(2-hydroxypropyl)piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 56802501
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 95613262
[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 95143975
(2-methylpyrimidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55854973
N-[(3R,4R)-4-hydroxy-1-(2-methylpyrimidine-4-carbonyl)pyrrolidin-3-yl]acetamide
CID 110132910
[3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-(2-methylpyrimidin-4-yl)methanone
CID 167917238
(2-methylpyrimidin-4-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110111683
(2-methylpyrimidin-4-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768636
azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545
(2-chloropyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 154746917

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone (CID 123694464) is (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone is Cc1nccc(C(=O)N2CC[N+](C)(C)CC2)n1.
What is the InChIKey of (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is UCZDLELNOAGXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4O/c1-10-13-5-4-11(14-10)12(17)15-6-8-16(2,3)9-7-15/h4-5H,6-9H2,1-3H3/q+1.
What are the key properties of (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone?
(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 235.31 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 123694464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).