4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C21H20N4S — CID 20997677

IUPAC4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCCN(Cc1ccccc1)c1nc(SC)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C21H20N4S/c1-3-25(15-16-10-6-4-7-11-16)20-18(14-22)19(23-21(24-20)26-2)17-12-8-5-9-13-17/h4-13H,3,15H2,1-2H3
InChIKeyQEIPCGXORGVJEN-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.76
Rot. Bonds6

About 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 20997677) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID20997677
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCCN(Cc1ccccc1)c1nc(SC)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C21H20N4S/c1-3-25(15-16-10-6-4-7-11-16)20-18(14-22)19(23-21(24-20)26-2)17-12-8-5-9-13-17/h4-13H,3,15H2,1-2H3
InChIKeyQEIPCGXORGVJEN-UHFFFAOYSA-N
XLogP4.76
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 20997677) is 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CCN(Cc1ccccc1)c1nc(SC)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is QEIPCGXORGVJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-3-25(15-16-10-6-4-7-11-16)20-18(14-22)19(23-21(24-20)26-2)17-12-8-5-9-13-17/h4-13H,3,15H2,1-2H3.
What are the key properties of 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 360.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20997677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).