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

C17H22IN5O2S — CID 122351272

IUPACN-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C17H22IN5O2S/c1-3-19-17-20-13(2)12-16(21-17)22-8-10-23(11-9-22)26(24,25)15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyXVIPNADVGXJMCY-UHFFFAOYSA-N
MW487.37 g/mol
LogP2.33
Rot. Bonds5

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

N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 122351272) has the molecular formula C17H22IN5O2S and a molecular weight of 487.37 g/mol. Its IUPAC name is N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
PubChem CID122351272
Molecular FormulaC17H22IN5O2S
Molecular Weight487.37 g/mol
Exact Mass487.05
IUPAC NameN-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C17H22IN5O2S/c1-3-19-17-20-13(2)12-16(21-17)22-8-10-23(11-9-22)26(24,25)15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyXVIPNADVGXJMCY-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047736
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
N-ethyl-4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 56699594
N-ethyl-4-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 50947737
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
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-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047786
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340632
4-[6-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 122340961

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine (CID 122351272) is N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine is CCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1.
What is the InChIKey of N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is XVIPNADVGXJMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN5O2S/c1-3-19-17-20-13(2)12-16(21-17)22-8-10-23(11-9-22)26(24,25)15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine?
N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 487.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 122351272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).