N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

C18H14F3N3S — CID 122206372

IUPACN-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1
InChIInChI=1S/C18H14F3N3S/c1-12-7-9-13(10-8-12)23-17-22-11-15(18(19,20)21)16(24-17)25-14-5-3-2-4-6-14/h2-11H,1H3,(H,22,23,24)
InChIKeyZNBBFGLGBBKEOD-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.70
Rot. Bonds4

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

N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 122206372) has the molecular formula C18H14F3N3S and a molecular weight of 361.39 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID122206372
Molecular FormulaC18H14F3N3S
Molecular Weight361.39 g/mol
Exact Mass361.09
IUPAC NameN-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1
InChIInChI=1S/C18H14F3N3S/c1-12-7-9-13(10-8-12)23-17-22-11-15(18(19,20)21)16(24-17)25-14-5-3-2-4-6-14/h2-11H,1H3,(H,22,23,24)
InChIKeyZNBBFGLGBBKEOD-UHFFFAOYSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine
CID 447958
4-[[4-(2,4,6-Trimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 488781
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 44427912
N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methylsulfanylpyrimidin-2-amine
CID 49857686
2-(Pyridin-2-yl)-4-(4-(trifluoromethyl)phenylthio)pyrimidine
CID 11256060
(2-Methyl-4,5-dihydro-thiazolo[4,5-h]quinazolin-8-yl)-(4-trifluoromethyl-phenyl)-amine
CID 11428427
2-(Pyridin-2-yl)-4-(3-(trifluoromethyl)phenylthio)pyrimidine
CID 11450419
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 6539287
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 6539288
N2-(4-methylphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine
CID 900602
2-(2-Pyridinyl)-4-(trifluoromethyl)-6-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrimidine
CID 3740868
4-(thiazol-2-yl)-N-(4-(trifluoromethyl)phenyl)pyrimidin-2-amine
CID 44565888

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 122206372) is N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is Cc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZNBBFGLGBBKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3S/c1-12-7-9-13(10-8-12)23-17-22-11-15(18(19,20)21)16(24-17)25-14-5-3-2-4-6-14/h2-11H,1H3,(H,22,23,24).
What are the key properties of N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 361.39 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 122206372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).