4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine

C13H15N3OS — CID 3156766

IUPAC4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine
SMILESCc1cc(SCCOc2ccccc2)nc(N)n1
InChIInChI=1S/C13H15N3OS/c1-10-9-12(16-13(14)15-10)18-8-7-17-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16)
InChIKeyOHGSDOXXCABCOI-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.54
Rot. Bonds5

About 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine

4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine (PubChem CID 3156766) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine
PubChem CID3156766
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine
SMILESCc1cc(SCCOc2ccccc2)nc(N)n1
InChIInChI=1S/C13H15N3OS/c1-10-9-12(16-13(14)15-10)18-8-7-17-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16)
InChIKeyOHGSDOXXCABCOI-UHFFFAOYSA-N
XLogP2.54
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine (CID 3156766) is 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine is Cc1cc(SCCOc2ccccc2)nc(N)n1.
What is the InChIKey of 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine?
The InChIKey is OHGSDOXXCABCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-10-9-12(16-13(14)15-10)18-8-7-17-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16).
What are the key properties of 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine?
4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine has a molecular weight of 261.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-phenoxyethylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 3156766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).