4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine

C22H33N5O3S — CID 53047786

IUPAC4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3cc(C(C)(C)C)ccc3OC)CC2)n1
InChIInChI=1S/C22H33N5O3S/c1-7-23-21-24-16(2)14-20(25-21)26-10-12-27(13-11-26)31(28,29)19-15-17(22(3,4)5)8-9-18(19)30-6/h8-9,14-15H,7,10-13H2,1-6H3,(H,23,24,25)
InChIKeyHAKJHQDHHCNJSO-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.03
Rot. Bonds6

About 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine

4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine (PubChem CID 53047786) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
PubChem CID53047786
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3cc(C(C)(C)C)ccc3OC)CC2)n1
InChIInChI=1S/C22H33N5O3S/c1-7-23-21-24-16(2)14-20(25-21)26-10-12-27(13-11-26)31(28,29)19-15-17(22(3,4)5)8-9-18(19)30-6/h8-9,14-15H,7,10-13H2,1-6H3,(H,23,24,25)
InChIKeyHAKJHQDHHCNJSO-UHFFFAOYSA-N
XLogP3.03
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047736
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-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
CID 122351272
N-ethyl-4-methyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 53047728
6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351859
N-ethyl-4-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 50947737
N-ethyl-4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 56699594
N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine
CID 122351275
4-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 122351238
1-(5-tert-butyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 935087
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 56919709

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine (CID 53047786) is 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine is CCNc1nc(C)cc(N2CCN(S(=O)(=O)c3cc(C(C)(C)C)ccc3OC)CC2)n1.
What is the InChIKey of 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The InChIKey is HAKJHQDHHCNJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-7-23-21-24-16(2)14-20(25-21)26-10-12-27(13-11-26)31(28,29)19-15-17(22(3,4)5)8-9-18(19)30-6/h8-9,14-15H,7,10-13H2,1-6H3,(H,23,24,25).
What are the key properties of 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine has a molecular weight of 447.61 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine is sourced from PubChem (CID 53047786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).