4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile

C14H11F3N4S — CID 100776333

IUPAC4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCc1cccc(CSc2nc(N)c(C#N)c(C(F)(F)F)n2)c1
InChIInChI=1S/C14H11F3N4S/c1-8-3-2-4-9(5-8)7-22-13-20-11(14(15,16)17)10(6-18)12(19)21-13/h2-5H,7H2,1H3,(H2,19,20,21)
InChIKeyLLPIRBDDDKDXPV-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.55
Rot. Bonds3

About 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile

4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 100776333) has the molecular formula C14H11F3N4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
PubChem CID100776333
Molecular FormulaC14H11F3N4S
Molecular Weight324.33 g/mol
Exact Mass324.07
IUPAC Name4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCc1cccc(CSc2nc(N)c(C#N)c(C(F)(F)F)n2)c1
InChIInChI=1S/C14H11F3N4S/c1-8-3-2-4-9(5-8)7-22-13-20-11(14(15,16)17)10(6-18)12(19)21-13/h2-5H,7H2,1H3,(H2,19,20,21)
InChIKeyLLPIRBDDDKDXPV-UHFFFAOYSA-N
XLogP3.55
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 62771802
4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile
CID 100775845
6-[(3-methylphenyl)methylsulfanyl]pyridin-2-amine
CID 80652578
4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 15370313
5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 691792
2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 113324161
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 81138237
2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 62947000
5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053561
4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile
CID 100775958

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile (CID 100776333) is 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile is Cc1cccc(CSc2nc(N)c(C#N)c(C(F)(F)F)n2)c1.
What is the InChIKey of 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is LLPIRBDDDKDXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4S/c1-8-3-2-4-9(5-8)7-22-13-20-11(14(15,16)17)10(6-18)12(19)21-13/h2-5H,7H2,1H3,(H2,19,20,21).
What are the key properties of 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile?
4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 324.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 100776333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).