2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine

C13H16N4OS — CID 2293424

IUPAC2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C13H16N4OS/c1-9-2-4-10(5-3-9)18-6-7-19-13-16-11(14)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H4,14,15,16,17)
InChIKeyNSGVJSFHRLSDFG-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.12
Rot. Bonds5

About 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine

2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 2293424) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
PubChem CID2293424
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C13H16N4OS/c1-9-2-4-10(5-3-9)18-6-7-19-13-16-11(14)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H4,14,15,16,17)
InChIKeyNSGVJSFHRLSDFG-UHFFFAOYSA-N
XLogP2.12
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine (CID 2293424) is 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine is Cc1ccc(OCCSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is NSGVJSFHRLSDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9-2-4-10(5-3-9)18-6-7-19-13-16-11(14)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H4,14,15,16,17).
What are the key properties of 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 276.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 2293424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).