4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile

C19H15BrN4S — CID 16723794

IUPAC4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H15BrN4S/c1-12-9-15(20)10-13(2)18(12)25-17-7-8-22-19(24-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H,22,23,24)
InChIKeyLIBNIJRKGCRKDJ-UHFFFAOYSA-N
MW411.33 g/mol
LogP5.62
Rot. Bonds4

About 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 16723794) has the molecular formula C19H15BrN4S and a molecular weight of 411.33 g/mol. Its IUPAC name is 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
PubChem CID16723794
Molecular FormulaC19H15BrN4S
Molecular Weight411.33 g/mol
Exact Mass410.02
IUPAC Name4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H15BrN4S/c1-12-9-15(20)10-13(2)18(12)25-17-7-8-22-19(24-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H,22,23,24)
InChIKeyLIBNIJRKGCRKDJ-UHFFFAOYSA-N
XLogP5.62
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 44427912
4-[[4-(2,4,6-Trimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 488781
4-[[4-[(3-Bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 122190940
4-[(4-Cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile
CID 54764930
4-[(4-Cyclohexylsulfanyl-5-methyl-pyrimidin-2-yl)amino]benzonitrile
CID 57399278
4-{[4-Amino-6-(4-bromo-2,6-dimethylphenylthio)pyrimidin-2-yl]amino}benzenecarbonitrile
CID 486370
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 16723682
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile
CID 44582651
4-[[4-(4,6-Dimethylpyrimidin-2-yl)sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 129909738
4-[[5-Methyl-4-(2,4,6-trimethylphenyl)sulfanyl-pyrimidin-2-yl]amino]benzonitrile
CID 488793
4-[[4-Phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 141709689
4-[[4-(4-Bromo-2,6-dichloro-phenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 488768

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile (CID 16723794) is 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LIBNIJRKGCRKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4S/c1-12-9-15(20)10-13(2)18(12)25-17-7-8-22-19(24-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H,22,23,24).
What are the key properties of 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 411.33 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 16723794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).