3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile

C21H16N4S — CID 21010498

IUPAC3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4cccc(C#N)c4)c23)cc1
InChIInChI=1S/C21H16N4S/c1-13-6-8-16(9-7-13)18-14(2)26-21-19(18)20(23-12-24-21)25-17-5-3-4-15(10-17)11-22/h3-10,12H,1-2H3,(H,23,24,25)
InChIKeyFDRDRJLDGDZSED-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.59
Rot. Bonds3

About 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile

3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 21010498) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID21010498
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4cccc(C#N)c4)c23)cc1
InChIInChI=1S/C21H16N4S/c1-13-6-8-16(9-7-13)18-14(2)26-21-19(18)20(23-12-24-21)25-17-5-3-4-15(10-17)11-22/h3-10,12H,1-2H3,(H,23,24,25)
InChIKeyFDRDRJLDGDZSED-UHFFFAOYSA-N
XLogP5.59
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 21010497
[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
CID 21012084
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748
5-(4-chlorophenyl)-N-(3-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010083
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
5-(4-chlorophenyl)-N-(3-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010171
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851
N-(2,5-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009656
5-(3,4-dimethylphenyl)-6-methyl-N-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28505317
2-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011484
N-(3,4-dimethylphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009720

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile (CID 21010498) is 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile is Cc1ccc(-c2c(C)sc3ncnc(Nc4cccc(C#N)c4)c23)cc1.
What is the InChIKey of 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is FDRDRJLDGDZSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-13-6-8-16(9-7-13)18-14(2)26-21-19(18)20(23-12-24-21)25-17-5-3-4-15(10-17)11-22/h3-10,12H,1-2H3,(H,23,24,25).
What are the key properties of 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 356.45 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 21010498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).