2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

C12H11BrFN3S — CID 47110970

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ccc(Br)cc2F)n1
InChIInChI=1S/C12H11BrFN3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeySYHJDPFXLDUYFJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.56
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 47110970) has the molecular formula C12H11BrFN3S and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID47110970
Molecular FormulaC12H11BrFN3S
Molecular Weight328.21 g/mol
Exact Mass326.98
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ccc(Br)cc2F)n1
InChIInChI=1S/C12H11BrFN3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeySYHJDPFXLDUYFJ-UHFFFAOYSA-N
XLogP3.56
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115598150
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 55029322
2-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 106864097
2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 54028339
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
2-[(2,3-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107091751
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (CID 47110970) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2ccc(Br)cc2F)n1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is SYHJDPFXLDUYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 328.21 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 47110970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).