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

C12H13BrN4OS — CID 4788587

IUPAC2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCOc2ccc(Br)cc2)n1
InChIInChI=1S/C12H13BrN4OS/c13-8-1-3-9(4-2-8)18-5-6-19-12-16-10(14)7-11(15)17-12/h1-4,7H,5-6H2,(H4,14,15,16,17)
InChIKeyPERUDJSUJHNYMR-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.57
Rot. Bonds5

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

2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 4788587) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
PubChem CID4788587
Molecular FormulaC12H13BrN4OS
Molecular Weight341.23 g/mol
Exact Mass340.00
IUPAC Name2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCOc2ccc(Br)cc2)n1
InChIInChI=1S/C12H13BrN4OS/c13-8-1-3-9(4-2-8)18-5-6-19-12-16-10(14)7-11(15)17-12/h1-4,7H,5-6H2,(H4,14,15,16,17)
InChIKeyPERUDJSUJHNYMR-UHFFFAOYSA-N
XLogP2.57
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.57
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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Related Compounds

2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine
CID 2291042
2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile
CID 60565233
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide
CID 166435612
6-methyl-2-(2-phenoxyethylsulfanyl)pyrimidin-4-amine
CID 47110969
2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2587004
2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
CID 3142408
1-bromo-4-[2-(4-fluorophenyl)sulfanylethoxy]benzene
CID 60623467
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidin-4-amine
CID 40663342
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 43305986
4-ethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,5-triazin-2-amine
CID 166192433
4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
CID 62304959

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine (CID 4788587) is 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCCOc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is PERUDJSUJHNYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4OS/c13-8-1-3-9(4-2-8)18-5-6-19-12-16-10(14)7-11(15)17-12/h1-4,7H,5-6H2,(H4,14,15,16,17).
What are the key properties of 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine?
2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 341.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 4788587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).