N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine

C14H19N5O2S — CID 59598712

IUPACN-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1NS
InChIInChI=1S/C14H19N5O2S/c1-7(2)8-4-11(20-3)9(19-22)5-10(8)21-12-6-17-14(16)18-13(12)15/h4-7,19,22H,1-3H3,(H4,15,16,17,18)
InChIKeyPUKPXSHOPPGTAU-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.82
Rot. Bonds5

About N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine

N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine (PubChem CID 59598712) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine
PubChem CID59598712
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC NameN-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1NS
InChIInChI=1S/C14H19N5O2S/c1-7(2)8-4-11(20-3)9(19-22)5-10(8)21-12-6-17-14(16)18-13(12)15/h4-7,19,22H,1-3H3,(H4,15,16,17,18)
InChIKeyPUKPXSHOPPGTAU-UHFFFAOYSA-N
XLogP2.82
TPSA108.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine?
The IUPAC name of N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine (CID 59598712) is N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine.
What is the SMILES notation for N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine?
The canonical SMILES for N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine is COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1NS.
What is the InChIKey of N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine?
The InChIKey is PUKPXSHOPPGTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-7(2)8-4-11(20-3)9(19-22)5-10(8)21-12-6-17-14(16)18-13(12)15/h4-7,19,22H,1-3H3,(H4,15,16,17,18).
What are the key properties of N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine?
N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine has a molecular weight of 321.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine is sourced from PubChem (CID 59598712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).