5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine

C12H11BrFN3S — CID 114073920

IUPAC5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine
SMILESCCNc1ncnc(Sc2cccc(F)c2)c1Br
InChIInChI=1S/C12H11BrFN3S/c1-2-15-11-10(13)12(17-7-16-11)18-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyYCIVMPOBDZHYHT-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.96
Rot. Bonds4

About 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine

5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine (PubChem CID 114073920) has the molecular formula C12H11BrFN3S and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine
PubChem CID114073920
Molecular FormulaC12H11BrFN3S
Molecular Weight328.21 g/mol
Exact Mass326.98
IUPAC Name5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine
SMILESCCNc1ncnc(Sc2cccc(F)c2)c1Br
InChIInChI=1S/C12H11BrFN3S/c1-2-15-11-10(13)12(17-7-16-11)18-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyYCIVMPOBDZHYHT-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-bromophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine
CID 80889045
5-bromo-6-(3-bromophenyl)sulfanyl-N-methylpyrimidin-4-amine
CID 114073878
N-ethyl-6-(3-fluorophenyl)sulfanyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80995868
6-(3,4-difluorophenyl)sulfanyl-N,5-diethylpyrimidin-4-amine
CID 80887870
2-cyclopropyl-N-ethyl-6-(3-fluorophenyl)sulfanyl-5-methylpyrimidin-4-amine
CID 80995867
5-bromo-N-ethyl-6-(2-methylfuran-3-yl)sulfanylpyrimidin-4-amine
CID 114073949
5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66304099
N-ethyl-6-(3-fluorophenyl)sulfanylpyridin-2-amine
CID 80890333
6-fluoro-4-(3-fluorophenyl)sulfanylquinazoline
CID 133429642
5-bromo-N-ethyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidin-4-amine
CID 114073937
6-(3-fluorophenyl)sulfanyl-5-propan-2-ylpyrimidin-4-amine
CID 80894171
4-ethoxy-N-ethyl-6-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine
CID 80894947

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine (CID 114073920) is 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine is CCNc1ncnc(Sc2cccc(F)c2)c1Br.
What is the InChIKey of 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine?
The InChIKey is YCIVMPOBDZHYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3S/c1-2-15-11-10(13)12(17-7-16-11)18-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine?
5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine has a molecular weight of 328.21 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine is sourced from PubChem (CID 114073920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).