2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine

C13H22N4O3S — CID 133386564

IUPAC2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine
SMILESCOCCCS(=O)(=O)N1CCN(c2nccc(C)n2)CC1
InChIInChI=1S/C13H22N4O3S/c1-12-4-5-14-13(15-12)16-6-8-17(9-7-16)21(18,19)11-3-10-20-2/h4-5H,3,6-11H2,1-2H3
InChIKeyWYXJXXACOWJAGI-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.27
Rot. Bonds6

About 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine (PubChem CID 133386564) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine
PubChem CID133386564
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine
SMILESCOCCCS(=O)(=O)N1CCN(c2nccc(C)n2)CC1
InChIInChI=1S/C13H22N4O3S/c1-12-4-5-14-13(15-12)16-6-8-17(9-7-16)21(18,19)11-3-10-20-2/h4-5H,3,6-11H2,1-2H3
InChIKeyWYXJXXACOWJAGI-UHFFFAOYSA-N
XLogP0.27
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(4-pentylsulfonylpiperazin-1-yl)pyrimidine
CID 133309853
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 136529911
2-(4-butylsulfonylpiperazin-1-yl)pyrimidine
CID 6466592
1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine
CID 136520121
8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline
CID 133387080
4-[4-(4-butylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 70703503
4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
CID 15132532
6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
CID 133387055
4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;dihydrochloride
CID 22152276
ethane;4-methyl-2-pyrrolidin-1-ylpyrimidine
CID 178079017
2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile
CID 136542791
6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
CID 133387094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine (CID 133386564) is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine is COCCCS(=O)(=O)N1CCN(c2nccc(C)n2)CC1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine?
The InChIKey is WYXJXXACOWJAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-12-4-5-14-13(15-12)16-6-8-17(9-7-16)21(18,19)11-3-10-20-2/h4-5H,3,6-11H2,1-2H3.
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine?
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine has a molecular weight of 314.41 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 133386564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).