5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide

C13H16IN5O3S — CID 129106128

IUPAC5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1cc(I)c(S(N)(=O)=O)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C13H16IN5O3S/c1-6(2)7-3-8(14)11(23(17,20)21)4-9(7)22-10-5-18-13(16)19-12(10)15/h3-6H,1-2H3,(H2,17,20,21)(H4,15,16,18,19)
InChIKeyPXEOQMOUBZSVQB-UHFFFAOYSA-N
MW449.27 g/mol
LogP1.81
Rot. Bonds4

About 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide

5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide (PubChem CID 129106128) has the molecular formula C13H16IN5O3S and a molecular weight of 449.27 g/mol. Its IUPAC name is 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide
PubChem CID129106128
Molecular FormulaC13H16IN5O3S
Molecular Weight449.27 g/mol
Exact Mass449.00
IUPAC Name5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1cc(I)c(S(N)(=O)=O)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C13H16IN5O3S/c1-6(2)7-3-8(14)11(23(17,20)21)4-9(7)22-10-5-18-13(16)19-12(10)15/h3-6H,1-2H3,(H2,17,20,21)(H4,15,16,18,19)
InChIKeyPXEOQMOUBZSVQB-UHFFFAOYSA-N
XLogP1.81
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-5-propan-2-ylphenol
CID 71206317
5-[4-(2-aminoethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
CID 126513190
5-(4-methoxy-5-nitroso-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 88966587
amino-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]methanol
CID 163788911
5-[(3-methyl-5-propan-2-yl-1H-indol-6-yl)oxy]pyrimidine-2,4-diamine
CID 141170810
N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]thiohydroxylamine
CID 158412823
5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
CID 177381278
5-[(5-propan-2-yl-2-prop-1-ynyl-4-pyridinyl)oxy]pyrimidine-2,4-diamine
CID 147504835
5-(5-methyl-3-propan-2-ylnaphthalen-2-yl)oxypyrimidine-2,4-diamine
CID 58826988
N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine
CID 59598712
5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine
CID 87725645
5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-N-methyl-4-propan-2-ylbenzamide
CID 57329522

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide (CID 129106128) is 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide is CC(C)c1cc(I)c(S(N)(=O)=O)cc1Oc1cnc(N)nc1N.
What is the InChIKey of 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide?
The InChIKey is PXEOQMOUBZSVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN5O3S/c1-6(2)7-3-8(14)11(23(17,20)21)4-9(7)22-10-5-18-13(16)19-12(10)15/h3-6H,1-2H3,(H2,17,20,21)(H4,15,16,18,19).
What are the key properties of 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide?
5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide has a molecular weight of 449.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 129106128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).