methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine

C32H40N4O6S2 — CID 21119766

IUPACmethanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine
SMILESCC(CN1CCN(c2ncccn2)CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C30H32N4.2CH4O3S/c1-25(24-33-20-22-34(23-21-33)29-31-18-11-19-32-29)30(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28;2*1-5(2,3)4/h2-19,25H,20-24H2,1H3;2*1H3,(H,2,3,4)
InChIKeyGFOGPJXPRYCGAK-UHFFFAOYSA-N
MW640.83 g/mol
LogP4.28
Rot. Bonds7

About methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine

methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine (PubChem CID 21119766) has the molecular formula C32H40N4O6S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Namemethanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine
PubChem CID21119766
Molecular FormulaC32H40N4O6S2
Molecular Weight640.83 g/mol
Exact Mass640.24
IUPAC Namemethanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine
SMILESCC(CN1CCN(c2ncccn2)CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C30H32N4.2CH4O3S/c1-25(24-33-20-22-34(23-21-33)29-31-18-11-19-32-29)30(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28;2*1-5(2,3)4/h2-19,25H,20-24H2,1H3;2*1H3,(H,2,3,4)
InChIKeyGFOGPJXPRYCGAK-UHFFFAOYSA-N
XLogP4.28
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
1-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 18069562
4-pyrimidin-2-ylpiperazine-1-sulfonic acid
CID 142758234
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
N-(1-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24588722
2,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]furan-3-carboxamide
CID 46230579
2-methylsulfonyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 86968871
oxalic acid;N-propan-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 651293
N-(1-phenylbutyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 17470308
1-(4-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 82215753
1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 112561188

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine?
The IUPAC name of methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine (CID 21119766) is methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine is CC(CN1CCN(c2ncccn2)CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine?
The InChIKey is GFOGPJXPRYCGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4.2CH4O3S/c1-25(24-33-20-22-34(23-21-33)29-31-18-11-19-32-29)30(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28;2*1-5(2,3)4/h2-19,25H,20-24H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine?
methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine has a molecular weight of 640.83 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-[4-(2-methyl-3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 21119766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).