4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C16H15F3N4S — CID 58878054

IUPAC4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCN(C)CCSc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C16H15F3N4S/c1-23(2)6-7-24-15-9-13(21-14(10-20)22-15)11-4-3-5-12(8-11)16(17,18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyATQOKTMDKTWZKG-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.69
Rot. Bonds5

About 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 58878054) has the molecular formula C16H15F3N4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID58878054
Molecular FormulaC16H15F3N4S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCN(C)CCSc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C16H15F3N4S/c1-23(2)6-7-24-15-9-13(21-14(10-20)22-15)11-4-3-5-12(8-11)16(17,18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyATQOKTMDKTWZKG-UHFFFAOYSA-N
XLogP3.69
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 58878054) is 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is CN(C)CCSc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is ATQOKTMDKTWZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4S/c1-23(2)6-7-24-15-9-13(21-14(10-20)22-15)11-4-3-5-12(8-11)16(17,18)19/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 58878054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).