4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine

C20H28N4O4S — CID 121065332

IUPAC4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(OC)n1
InChIInChI=1S/C20H28N4O4S/c1-20(2,3)15-6-8-16(9-7-15)29(25,26)24-12-10-23(11-13-24)17-14-18(27-4)22-19(21-17)28-5/h6-9,14H,10-13H2,1-5H3
InChIKeyODTKKXZVSXTNAA-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.30
Rot. Bonds5

About 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine

4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine (PubChem CID 121065332) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine
PubChem CID121065332
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(OC)n1
InChIInChI=1S/C20H28N4O4S/c1-20(2,3)15-6-8-16(9-7-15)29(25,26)24-12-10-23(11-13-24)17-14-18(27-4)22-19(21-17)28-5/h6-9,14H,10-13H2,1-5H3
InChIKeyODTKKXZVSXTNAA-UHFFFAOYSA-N
XLogP2.30
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine
CID 42154688
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine
CID 42154871
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine
CID 42154829
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 121035192
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047736
3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine
CID 122279803
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332455
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781304
3-tert-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118385016

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine?
The IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine (CID 121065332) is 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine is COc1cc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(OC)n1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine?
The InChIKey is ODTKKXZVSXTNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-20(2,3)15-6-8-16(9-7-15)29(25,26)24-12-10-23(11-13-24)17-14-18(27-4)22-19(21-17)28-5/h6-9,14H,10-13H2,1-5H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine?
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine has a molecular weight of 420.54 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine is sourced from PubChem (CID 121065332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).