6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine

C12H12FN3S — CID 563607

IUPAC6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine
SMILESCc1nc(N)c(F)c(SCc2ccccc2)n1
InChIInChI=1S/C12H12FN3S/c1-8-15-11(14)10(13)12(16-8)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKeyBSZMILHNTXWAOX-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.80
Rot. Bonds3

About 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine

6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine (PubChem CID 563607) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine
PubChem CID563607
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine
SMILESCc1nc(N)c(F)c(SCc2ccccc2)n1
InChIInChI=1S/C12H12FN3S/c1-8-15-11(14)10(13)12(16-8)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKeyBSZMILHNTXWAOX-UHFFFAOYSA-N
XLogP2.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine?
The IUPAC name of 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine (CID 563607) is 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine is Cc1nc(N)c(F)c(SCc2ccccc2)n1.
What is the InChIKey of 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine?
The InChIKey is BSZMILHNTXWAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-8-15-11(14)10(13)12(16-8)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,14,15,16).
What are the key properties of 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine?
6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine has a molecular weight of 249.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-5-fluoro-2-methylpyrimidin-4-amine is sourced from PubChem (CID 563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).