4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile

C14H11BrFN3S — CID 55530904

IUPAC4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCc2ccc(Br)cc2F)n1
InChIInChI=1S/C14H11BrFN3S/c1-8-12(6-17)14(19-9(2)18-8)20-7-10-3-4-11(15)5-13(10)16/h3-5H,7H2,1-2H3
InChIKeyPXAXVHQESNZYOV-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.16
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile

4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 55530904) has the molecular formula C14H11BrFN3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID55530904
Molecular FormulaC14H11BrFN3S
Molecular Weight352.23 g/mol
Exact Mass350.98
IUPAC Name4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCc2ccc(Br)cc2F)n1
InChIInChI=1S/C14H11BrFN3S/c1-8-12(6-17)14(19-9(2)18-8)20-7-10-3-4-11(15)5-13(10)16/h3-5H,7H2,1-2H3
InChIKeyPXAXVHQESNZYOV-UHFFFAOYSA-N
XLogP4.16
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Bromobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 685202
5-Cyano-2-methyl-4-methylthio-6-phenylpyrimidine
CID 617854
2-Amino-4-benzylthio-5-bromo-6-methylpyrimidine
CID 237931
4-Amino-5-cyano-2-methylthio-6-(4-bromophenyl)-pyrimidine
CID 129733513
4-(4-Bromophenyl)sulfanyl-2-cyclopropyl-5-fluoro-6-methylpyrimidine
CID 24236969
4-[(3,5-Difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine
CID 139893695
2-Amino-4-benzylthio-5-bromo-6-methylpyrimidine hydrochloride
CID 129771116
2-[1-(4-Bromophenyl)ethenylsulfanyl]-4,6-dimethylpyrimidine
CID 176427385
2-Amino-4-methyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 4358440
4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 16876483
6-[(4-Fluorophenyl)methylthio]-2,4-dimethylpyrimidine
CID 23611369
2-[(2-Bromo-4-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 24598081

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (CID 55530904) is 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCc2ccc(Br)cc2F)n1.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is PXAXVHQESNZYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3S/c1-8-12(6-17)14(19-9(2)18-8)20-7-10-3-4-11(15)5-13(10)16/h3-5H,7H2,1-2H3.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 352.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 55530904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).