4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine

C21H31N5O2S — CID 53047736

IUPAC4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C21H31N5O2S/c1-6-22-20-23-16(2)15-19(24-20)25-11-13-26(14-12-25)29(27,28)18-9-7-17(8-10-18)21(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H,22,23,24)
InChIKeySHZGSACZEQGBCV-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.03
Rot. Bonds5

About 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine

4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine (PubChem CID 53047736) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
PubChem CID53047736
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C21H31N5O2S/c1-6-22-20-23-16(2)15-19(24-20)25-11-13-26(14-12-25)29(27,28)18-9-7-17(8-10-18)21(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H,22,23,24)
InChIKeySHZGSACZEQGBCV-UHFFFAOYSA-N
XLogP3.03
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
CID 122351272
N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine
CID 122351275
N-ethyl-4-methyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 53047728
4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047786
N-ethyl-4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 56699594
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047734
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 122351198
N-ethyl-4-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 50947737
4-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 122351238
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 56919709
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047748
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine
CID 121065332

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine (CID 53047736) is 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine is CCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)n1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The InChIKey is SHZGSACZEQGBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-6-22-20-23-16(2)15-19(24-20)25-11-13-26(14-12-25)29(27,28)18-9-7-17(8-10-18)21(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H,22,23,24).
What are the key properties of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine has a molecular weight of 417.58 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine is sourced from PubChem (CID 53047736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).