5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine

C11H7BrF2N2OS — CID 106999443

IUPAC5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine
SMILESCOc1nc(Sc2ccc(F)cc2F)ncc1Br
InChIInChI=1S/C11H7BrF2N2OS/c1-17-10-7(12)5-15-11(16-10)18-9-3-2-6(13)4-8(9)14/h2-5H,1H3
InChIKeyJWVXVSSMDZAOAE-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.68
Rot. Bonds3

About 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine

5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine (PubChem CID 106999443) has the molecular formula C11H7BrF2N2OS and a molecular weight of 333.16 g/mol. Its IUPAC name is 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine.

Molecular Properties

Compound Name5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine
PubChem CID106999443
Molecular FormulaC11H7BrF2N2OS
Molecular Weight333.16 g/mol
Exact Mass331.94
IUPAC Name5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine
SMILESCOc1nc(Sc2ccc(F)cc2F)ncc1Br
InChIInChI=1S/C11H7BrF2N2OS/c1-17-10-7(12)5-15-11(16-10)18-9-3-2-6(13)4-8(9)14/h2-5H,1H3
InChIKeyJWVXVSSMDZAOAE-UHFFFAOYSA-N
XLogP3.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-Dimethoxypyrimidin-5-yl)-(4-fluorophenyl)-imino-oxo-lambda6-sulfane
CID 155936299
5-Bromo-2-[(4-fluorophenyl)sulfanylmethoxy]pyrimidine
CID 13530101
2-[(2,3-Difluorophenyl)methylsulfanyl]-4-methoxypyrimidine
CID 141139891
5-Bromo-2-(2-fluorophenyl)sulfanylpyrimidine
CID 55251390
5-Bromo-2-(4-fluorophenyl)sulfanylpyrimidine
CID 60279372
5-Bromo-2-(3,4-difluorophenyl)sulfanylpyrimidine
CID 60279437
5-Bromo-2-(2,4-difluorophenyl)sulfanylpyrimidine
CID 63867708
5-Bromo-2-(2,5-difluorophenyl)sulfanylpyrimidine
CID 63867990
5-Bromo-4-(2,5-difluorophenyl)sulfanylpyrimidine
CID 66318270
5-Bromo-4-(3,4-difluorophenyl)sulfanylpyrimidine
CID 66320756
5-Bromo-4-(2,4-difluorophenyl)sulfanylpyrimidine
CID 66320987
5-Bromo-2-(3-fluorophenyl)sulfanylpyrimidine
CID 80028339

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine?
The IUPAC name of 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine (CID 106999443) is 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine.
What is the SMILES notation for 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine?
The canonical SMILES for 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine is COc1nc(Sc2ccc(F)cc2F)ncc1Br.
What is the InChIKey of 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine?
The InChIKey is JWVXVSSMDZAOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N2OS/c1-17-10-7(12)5-15-11(16-10)18-9-3-2-6(13)4-8(9)14/h2-5H,1H3.
What are the key properties of 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine?
5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine has a molecular weight of 333.16 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,4-difluorophenyl)sulfanyl-4-methoxypyrimidine is sourced from PubChem (CID 106999443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).