5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine

C13H13BrFN3S — CID 66304099

IUPAC5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCCNc1nc(CSc2cccc(F)c2)ncc1Br
InChIInChI=1S/C13H13BrFN3S/c1-2-16-13-11(14)7-17-12(18-13)8-19-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyQETWKKNXZOGVIR-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.10
Rot. Bonds5

About 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine

5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 66304099) has the molecular formula C13H13BrFN3S and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID66304099
Molecular FormulaC13H13BrFN3S
Molecular Weight342.24 g/mol
Exact Mass341.00
IUPAC Name5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCCNc1nc(CSc2cccc(F)c2)ncc1Br
InChIInChI=1S/C13H13BrFN3S/c1-2-16-13-11(14)7-17-12(18-13)8-19-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyQETWKKNXZOGVIR-UHFFFAOYSA-N
XLogP4.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethylpyrimidin-4-amine
CID 66070669
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66070463
2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66304350
5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66302652
5-bromo-N-ethyl-2-(ethylsulfanylmethyl)pyrimidin-4-amine
CID 66302260
5-bromo-N-ethyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
CID 66304089
2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-N-propylpyrimidin-4-amine
CID 66070670
1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
CID 66071499
5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 66303082
5-bromo-N-ethyl-6-(3-fluorophenyl)sulfanylpyrimidin-4-amine
CID 114073920
5-bromo-2-[(2-bromophenyl)methyl]-N-ethylpyrimidin-4-amine
CID 66302872
5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80802050

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine (CID 66304099) is 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine is CCNc1nc(CSc2cccc(F)c2)ncc1Br.
What is the InChIKey of 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is QETWKKNXZOGVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3S/c1-2-16-13-11(14)7-17-12(18-13)8-19-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine?
5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 342.24 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 66304099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).