4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine

C13H14BrN3OS — CID 2056711

IUPAC4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(SCCOc2ccc(Br)cc2)nc(N)n1
InChIInChI=1S/C13H14BrN3OS/c1-9-8-12(17-13(15)16-9)19-7-6-18-11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
InChIKeyFVDRIFMLCPJCLL-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.30
Rot. Bonds5

About 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine

4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine (PubChem CID 2056711) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine
PubChem CID2056711
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(SCCOc2ccc(Br)cc2)nc(N)n1
InChIInChI=1S/C13H14BrN3OS/c1-9-8-12(17-13(15)16-9)19-7-6-18-11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
InChIKeyFVDRIFMLCPJCLL-UHFFFAOYSA-N
XLogP3.30
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.30
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-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine (CID 2056711) is 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine is Cc1cc(SCCOc2ccc(Br)cc2)nc(N)n1.
What is the InChIKey of 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine?
The InChIKey is FVDRIFMLCPJCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-9-8-12(17-13(15)16-9)19-7-6-18-11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,16,17).
What are the key properties of 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine?
4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine has a molecular weight of 340.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenoxy)ethylsulfanyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 2056711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).