N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

C18H14F3N3S — CID 122206371

IUPACN-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(c1ccccc1)c1ncc(C(F)(F)F)c(Sc2ccccc2)n1
InChIInChI=1S/C18H14F3N3S/c1-24(13-8-4-2-5-9-13)17-22-12-15(18(19,20)21)16(23-17)25-14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyCMNWLASWHVBBEM-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.41
Rot. Bonds4

About N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 122206371) has the molecular formula C18H14F3N3S and a molecular weight of 361.39 g/mol. Its IUPAC name is N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID122206371
Molecular FormulaC18H14F3N3S
Molecular Weight361.39 g/mol
Exact Mass361.09
IUPAC NameN-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(c1ccccc1)c1ncc(C(F)(F)F)c(Sc2ccccc2)n1
InChIInChI=1S/C18H14F3N3S/c1-24(13-8-4-2-5-9-13)17-22-12-15(18(19,20)21)16(23-17)25-14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyCMNWLASWHVBBEM-UHFFFAOYSA-N
XLogP5.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 122206371) is N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is CN(c1ccccc1)c1ncc(C(F)(F)F)c(Sc2ccccc2)n1.
What is the InChIKey of N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CMNWLASWHVBBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3S/c1-24(13-8-4-2-5-9-13)17-22-12-15(18(19,20)21)16(23-17)25-14-10-6-3-7-11-14/h2-12H,1H3.
What are the key properties of N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 361.39 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 122206371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).