4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile

C13H12N4S — CID 106972638

IUPAC4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCSc1cc(NCc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C13H12N4S/c1-18-13-6-12(16-9-17-13)15-8-11-4-2-10(7-14)3-5-11/h2-6,9H,8H2,1H3,(H,15,16,17)
InChIKeyYGNRDPSUOIJWQP-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.68
Rot. Bonds4

About 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile

4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 106972638) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID106972638
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCSc1cc(NCc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C13H12N4S/c1-18-13-6-12(16-9-17-13)15-8-11-4-2-10(7-14)3-5-11/h2-6,9H,8H2,1H3,(H,15,16,17)
InChIKeyYGNRDPSUOIJWQP-UHFFFAOYSA-N
XLogP2.68
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol
CID 106973079
4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112860045
N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanylpyrimidin-4-amine
CID 106972704
6-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-4,6-diamine
CID 115265512
6-methylsulfanyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 106972572
6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 106972565
4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 47267638
6-methylsulfanyl-N-(1H-pyrazol-5-ylmethyl)pyrimidin-4-amine
CID 106972702
4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 129333914
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonitrile
CID 115142887
N-(2-methylpropyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972533

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile (CID 106972638) is 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile is CSc1cc(NCc2ccc(C#N)cc2)ncn1.
What is the InChIKey of 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is YGNRDPSUOIJWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-18-13-6-12(16-9-17-13)15-8-11-4-2-10(7-14)3-5-11/h2-6,9H,8H2,1H3,(H,15,16,17).
What are the key properties of 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile?
4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 106972638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).