2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile

C14H12BrN3S — CID 107279780

IUPAC2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1nc(Sc2ccc(C#N)c(Br)c2)nc(C)c1C
InChIInChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-12-5-4-11(7-16)13(15)6-12/h4-6H,1-3H3
InChIKeyXUIBMVCCWVYYLI-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.19
Rot. Bonds2

About 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile

2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 107279780) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID107279780
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1nc(Sc2ccc(C#N)c(Br)c2)nc(C)c1C
InChIInChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-12-5-4-11(7-16)13(15)6-12/h4-6H,1-3H3
InChIKeyXUIBMVCCWVYYLI-UHFFFAOYSA-N
XLogP4.19
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81282201
2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 107279805
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 102818528
3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 82799989
2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 107279701
2-bromo-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749358
[2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methanol
CID 65041393
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62302645
2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile
CID 107279763
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307
2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide
CID 114233632

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (CID 107279780) is 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is Cc1nc(Sc2ccc(C#N)c(Br)c2)nc(C)c1C.
What is the InChIKey of 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is XUIBMVCCWVYYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-12-5-4-11(7-16)13(15)6-12/h4-6H,1-3H3.
What are the key properties of 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile has a molecular weight of 334.24 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 107279780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).