4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile

C20H15N5S — CID 44582651

IUPAC4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H15N5S/c1-13-9-16(12-22)10-14(2)19(13)26-18-7-8-23-20(25-18)24-17-5-3-15(11-21)4-6-17/h3-10H,1-2H3,(H,23,24,25)
InChIKeyLQVMZEUBUJRFSZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.73
Rot. Bonds4

About 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile

4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile (PubChem CID 44582651) has the molecular formula C20H15N5S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile
PubChem CID44582651
Molecular FormulaC20H15N5S
Molecular Weight357.44 g/mol
Exact Mass357.10
IUPAC Name4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H15N5S/c1-13-9-16(12-22)10-14(2)19(13)26-18-7-8-23-20(25-18)24-17-5-3-15(11-21)4-6-17/h3-10H,1-2H3,(H,23,24,25)
InChIKeyLQVMZEUBUJRFSZ-UHFFFAOYSA-N
XLogP4.73
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(p-Toluidino)-4-phenylpyrimidine-5-carbonitrile
CID 44430881
4-[[4-(2,4,6-Trimethylphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486456
4-[[4-(2,4,6-Trimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 488781
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 44427912
4-[[4-[4-(1-Benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 126624548
(2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
CID 11296470
4-[[4-(4-Bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 16723794
4-[(4-Cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile
CID 54764930
4-[(4-Cyclohexylsulfanyl-6-methyl-pyrimidin-2-yl)amino]benzonitrile
CID 57390521
4-[(4-Cyclohexylsulfanyl-5-methyl-pyrimidin-2-yl)amino]benzonitrile
CID 57399278
4-[[4-[2,6-Dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 166627747
4-[[4-[2,6-Dimethyl-4-(5-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 166631925

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile (CID 44582651) is 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile?
The InChIKey is LQVMZEUBUJRFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5S/c1-13-9-16(12-22)10-14(2)19(13)26-18-7-8-23-20(25-18)24-17-5-3-15(11-21)4-6-17/h3-10H,1-2H3,(H,23,24,25).
What are the key properties of 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile has a molecular weight of 357.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzonitrile is sourced from PubChem (CID 44582651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).