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

C17H22IN5O2S — CID 18566561

IUPACN-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCCNc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C17H22IN5O2S/c1-3-19-16-12-13(2)20-17(21-16)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)
InChIKeySFVFOAUFDVAJHX-UHFFFAOYSA-N
MW487.37 g/mol
LogP2.33
Rot. Bonds5

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

N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine (PubChem CID 18566561) has the molecular formula C17H22IN5O2S and a molecular weight of 487.37 g/mol. Its IUPAC name is N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine
PubChem CID18566561
Molecular FormulaC17H22IN5O2S
Molecular Weight487.37 g/mol
Exact Mass487.05
IUPAC NameN-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCCNc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C17H22IN5O2S/c1-3-19-16-12-13(2)20-17(21-16)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)
InChIKeySFVFOAUFDVAJHX-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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine (CID 18566561) is N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine is CCNc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1.
What is the InChIKey of N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The InChIKey is SFVFOAUFDVAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN5O2S/c1-3-19-16-12-13(2)20-17(21-16)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-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
N-ethyl-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-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-2-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 18566561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).