4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile

C13H12N4S — CID 2726872

IUPAC4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2)nc(N)c1C#N
InChIInChI=1S/C13H12N4S/c1-8-3-5-9(6-4-8)12-16-11(15)10(7-14)13(17-12)18-2/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyMHURYDGYNFLMSP-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.63
Rot. Bonds2

About 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile

4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2726872) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2726872
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2)nc(N)c1C#N
InChIInChI=1S/C13H12N4S/c1-8-3-5-9(6-4-8)12-16-11(15)10(7-14)13(17-12)18-2/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyMHURYDGYNFLMSP-UHFFFAOYSA-N
XLogP2.63
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile (CID 2726872) is 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(-c2ccc(C)cc2)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is MHURYDGYNFLMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-8-3-5-9(6-4-8)12-16-11(15)10(7-14)13(17-12)18-2/h3-6H,1-2H3,(H2,15,16,17).
What are the key properties of 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-methylphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2726872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).