N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C18H14F3N3S — CID 129010754

IUPACN-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCSc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C18H14F3N3S/c1-25-15-7-3-5-13(11-15)12-4-2-6-14(10-12)23-17-22-9-8-16(24-17)18(19,20)21/h2-11H,1H3,(H,22,23,24)
InChIKeyOOTCRJPJEOEEDT-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.63
Rot. Bonds4

About N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 129010754) has the molecular formula C18H14F3N3S and a molecular weight of 361.39 g/mol. Its IUPAC name is N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID129010754
Molecular FormulaC18H14F3N3S
Molecular Weight361.39 g/mol
Exact Mass361.09
IUPAC NameN-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCSc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C18H14F3N3S/c1-25-15-7-3-5-13(11-15)12-4-2-6-14(10-12)23-17-22-9-8-16(24-17)18(19,20)21/h2-11H,1H3,(H,22,23,24)
InChIKeyOOTCRJPJEOEEDT-UHFFFAOYSA-N
XLogP5.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 129010754) is N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is CSc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OOTCRJPJEOEEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3S/c1-25-15-7-3-5-13(11-15)12-4-2-6-14(10-12)23-17-22-9-8-16(24-17)18(19,20)21/h2-11H,1H3,(H,22,23,24).
What are the key properties of N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 361.39 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 129010754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).