4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile

C14H14N4S — CID 177309620

IUPAC4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(NCc2ccccc2C)n1
InChIInChI=1S/C14H14N4S/c1-10-5-3-4-6-11(10)8-16-13-12(7-15)9-17-14(18-13)19-2/h3-6,9H,8H2,1-2H3,(H,16,17,18)
InChIKeyVXGUOCHXRBLOJB-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.99
Rot. Bonds4

About 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 177309620) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID177309620
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(NCc2ccccc2C)n1
InChIInChI=1S/C14H14N4S/c1-10-5-3-4-6-11(10)8-16-13-12(7-15)9-17-14(18-13)19-2/h3-6,9H,8H2,1-2H3,(H,16,17,18)
InChIKeyVXGUOCHXRBLOJB-UHFFFAOYSA-N
XLogP2.99
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 177309565
2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 171705244
6-methyl-2-[2-(2-methylphenyl)ethylamino]pyridine-3-carbonitrile
CID 79749151
2-[(5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 58964591
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile
CID 172634504
5-fluoro-2-hydrazinyl-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 80899165
1-N,4-N-bis[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 102345817
N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
5-bromo-2-hydrazinyl-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 80898973
6-N,2-diethyl-5-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80985830
2-(1,3-benzothiazol-7-ylmethylamino)-6-methylpyridine-3-carbonitrile
CID 165419826

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 177309620) is 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(NCc2ccccc2C)n1.
What is the InChIKey of 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is VXGUOCHXRBLOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-10-5-3-4-6-11(10)8-16-13-12(7-15)9-17-14(18-13)19-2/h3-6,9H,8H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 270.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 177309620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).