2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine

C22H32N6O3S — CID 122341206

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)CCOc3ccccc3)CC2)n1
InChIInChI=1S/C22H32N6O3S/c1-19-23-21(26-10-8-25(2)9-11-26)18-22(24-19)27-12-14-28(15-13-27)32(29,30)17-16-31-20-6-4-3-5-7-20/h3-7,18H,8-17H2,1-2H3
InChIKeyZNSYGSHTFVKLQS-UHFFFAOYSA-N
MW460.60 g/mol
LogP1.07
Rot. Bonds7

About 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine

2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine (PubChem CID 122341206) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine
PubChem CID122341206
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)CCOc3ccccc3)CC2)n1
InChIInChI=1S/C22H32N6O3S/c1-19-23-21(26-10-8-25(2)9-11-26)18-22(24-19)27-12-14-28(15-13-27)32(29,30)17-16-31-20-6-4-3-5-7-20/h3-7,18H,8-17H2,1-2H3
InChIKeyZNSYGSHTFVKLQS-UHFFFAOYSA-N
XLogP1.07
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
CID 121035218
3-(3-methylpyrazol-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyridazine
CID 122346034
1-(2-chlorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine
CID 56764843
2-methyl-4-(4-propylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine
CID 71800080
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122341200
4-(benzenesulfonylmethyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 1476659
1-benzhydryl-4-(2-phenoxyethylsulfonyl)piperazine
CID 90518198
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxyethanesulfonamide
CID 122294281
4-methyl-6-(4-methylpiperazin-1-yl)-2-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 27637479
2-methyl-4-[1-(2-phenoxyethylsulfonyl)piperidin-4-yl]oxypyrimidine
CID 121162874
4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine (CID 122341206) is 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine is Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)CCOc3ccccc3)CC2)n1.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine?
The InChIKey is ZNSYGSHTFVKLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-19-23-21(26-10-8-25(2)9-11-26)18-22(24-19)27-12-14-28(15-13-27)32(29,30)17-16-31-20-6-4-3-5-7-20/h3-7,18H,8-17H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine?
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine has a molecular weight of 460.60 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(2-phenoxyethylsulfonyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 122341206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).