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

C12H9ClN4S — CID 2726873

IUPAC4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)nc(N)c1C#N
InChIInChI=1S/C12H9ClN4S/c1-18-12-9(6-14)10(15)16-11(17-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H2,15,16,17)
InChIKeyYPICNKJZVIZPOO-UHFFFAOYSA-N
MW276.75 g/mol
LogP2.97
Rot. Bonds2

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

4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2726873) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2726873
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)nc(N)c1C#N
InChIInChI=1S/C12H9ClN4S/c1-18-12-9(6-14)10(15)16-11(17-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H2,15,16,17)
InChIKeyYPICNKJZVIZPOO-UHFFFAOYSA-N
XLogP2.97
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 52.97
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-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile (CID 2726873) is 4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Cl)cc2)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is YPICNKJZVIZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c1-18-12-9(6-14)10(15)16-11(17-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H2,15,16,17).
What are the key properties of 4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-(4-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 276.75 g/mol, XLogP of 2.97, 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-chlorophenyl)-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2726873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).