2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C20H27N7O4S — CID 46268139

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C20H27N7O4S/c1-16-21-19(24-9-7-23(2)8-10-24)15-20(22-16)25-11-13-26(14-12-25)32(30,31)18-5-3-17(4-6-18)27(28)29/h3-6,15H,7-14H2,1-2H3
InChIKeyPUZOQDIKOPIMSO-UHFFFAOYSA-N
MW461.55 g/mol
LogP0.96
Rot. Bonds5

About 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 46268139) has the molecular formula C20H27N7O4S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID46268139
Molecular FormulaC20H27N7O4S
Molecular Weight461.55 g/mol
Exact Mass461.18
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C20H27N7O4S/c1-16-21-19(24-9-7-23(2)8-10-24)15-20(22-16)25-11-13-26(14-12-25)32(30,31)18-5-3-17(4-6-18)27(28)29/h3-6,15H,7-14H2,1-2H3
InChIKeyPUZOQDIKOPIMSO-UHFFFAOYSA-N
XLogP0.96
TPSA116.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122350552
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115
N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine
CID 122351275
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340632
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072535
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
4-[6-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 122340961
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 46268139) is 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is PUZOQDIKOPIMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4S/c1-16-21-19(24-9-7-23(2)8-10-24)15-20(22-16)25-11-13-26(14-12-25)32(30,31)18-5-3-17(4-6-18)27(28)29/h3-6,15H,7-14H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 461.55 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 46268139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).