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

C13H16N4O2S — CID 3142408

IUPAC2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCOc1ccccc1OCCSc1nc(N)cc(N)n1
InChIInChI=1S/C13H16N4O2S/c1-18-9-4-2-3-5-10(9)19-6-7-20-13-16-11(14)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H4,14,15,16,17)
InChIKeyRDEOSMVPZGWICD-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.82
Rot. Bonds6

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

2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 3142408) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
PubChem CID3142408
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCOc1ccccc1OCCSc1nc(N)cc(N)n1
InChIInChI=1S/C13H16N4O2S/c1-18-9-4-2-3-5-10(9)19-6-7-20-13-16-11(14)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H4,14,15,16,17)
InChIKeyRDEOSMVPZGWICD-UHFFFAOYSA-N
XLogP1.82
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine (CID 3142408) is 2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine is COc1ccccc1OCCSc1nc(N)cc(N)n1.
What is the InChIKey of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is RDEOSMVPZGWICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-18-9-4-2-3-5-10(9)19-6-7-20-13-16-11(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-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 292.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 3142408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).