5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine

C17H23IN4O4S — CID 44573289

IUPAC5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCS(C)(=O)=O)nc2N)cc1I
InChIInChI=1S/C17H23IN4O4S/c1-10(2)11-7-14(25-3)12(18)8-13(11)26-15-9-21-17(22-16(15)19)20-5-6-27(4,23)24/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22)
InChIKeyAAAAEENPAALFRN-UHFFFAOYSA-N
MW506.37 g/mol
LogP3.04
Rot. Bonds8

About 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine

5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine (PubChem CID 44573289) has the molecular formula C17H23IN4O4S and a molecular weight of 506.37 g/mol. Its IUPAC name is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
PubChem CID44573289
Molecular FormulaC17H23IN4O4S
Molecular Weight506.37 g/mol
Exact Mass506.05
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCS(C)(=O)=O)nc2N)cc1I
InChIInChI=1S/C17H23IN4O4S/c1-10(2)11-7-14(25-3)12(18)8-13(11)26-15-9-21-17(22-16(15)19)20-5-6-27(4,23)24/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22)
InChIKeyAAAAEENPAALFRN-UHFFFAOYSA-N
XLogP3.04
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine (CID 44573289) is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Oc2cnc(NCCS(C)(=O)=O)nc2N)cc1I.
What is the InChIKey of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine?
The InChIKey is AAAAEENPAALFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN4O4S/c1-10(2)11-7-14(25-3)12(18)8-13(11)26-15-9-21-17(22-16(15)19)20-5-6-27(4,23)24/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22).
What are the key properties of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine?
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine has a molecular weight of 506.37 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44573289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).