N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

C21H19BrF3N3S — CID 15490822

IUPACN-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(SC)cc1Br
InChIInChI=1S/C21H19BrF3N3S/c1-4-28(19-10-9-14(29-3)12-17(19)22)20-26-13(2)11-18(27-20)15-7-5-6-8-16(15)21(23,24)25/h5-12H,4H2,1-3H3
InChIKeyMRHWSPVXCVPEJL-UHFFFAOYSA-N
MW482.37 g/mol
LogP7.11
Rot. Bonds5

About N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 15490822) has the molecular formula C21H19BrF3N3S and a molecular weight of 482.37 g/mol. Its IUPAC name is N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID15490822
Molecular FormulaC21H19BrF3N3S
Molecular Weight482.37 g/mol
Exact Mass481.04
IUPAC NameN-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(SC)cc1Br
InChIInChI=1S/C21H19BrF3N3S/c1-4-28(19-10-9-14(29-3)12-17(19)22)20-26-13(2)11-18(27-20)15-7-5-6-8-16(15)21(23,24)25/h5-12H,4H2,1-3H3
InChIKeyMRHWSPVXCVPEJL-UHFFFAOYSA-N
XLogP7.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Bromo-4-isopropyl-phenyl)-ethyl-[4-methyl-6-(2-trifluoromethyl-phenyl)-pyrimidin-2-yl]-amine
CID 9912938
(2-Bromo-4-methanesulfonyl-phenyl)-ethyl-[4-methyl-6-(2-trifluoromethyl-phenyl)-pyrimidin-2-yl]-amine
CID 15490823
(2-Bromo-4-isopropyl-phenyl)-ethyl-(4-methyl-6-o-tolyl-pyrimidin-2-yl)-amine
CID 18691318
(2,4-Dibromo-phenyl)-ethyl-[4-methyl-6-(2-trifluoromethyl-phenyl)-pyrimidin-2-yl]-amine
CID 18691320
(2-Bromo-4-isopropyl-phenyl)-ethyl-[4-(2-fluoro-phenyl)-6-methyl-pyrimidin-2-yl]-amine
CID 18691327
2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
CID 10501643
(2-Bromo-4-isopropyl-6-methylsulfanyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-ethyl-amine
CID 10786789
2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
CID 10813479
(2-Bromo-4-isopropyl-phenyl)-ethyl-[4-methyl-6-(3-trifluoromethyl-phenyl)-pyrimidin-2-yl]-amine
CID 44266437
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 18691326
N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 70303692
N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine
CID 15490824

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 15490822) is N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine is CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(SC)cc1Br.
What is the InChIKey of N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is MRHWSPVXCVPEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3S/c1-4-28(19-10-9-14(29-3)12-17(19)22)20-26-13(2)11-18(27-20)15-7-5-6-8-16(15)21(23,24)25/h5-12H,4H2,1-3H3.
What are the key properties of N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 482.37 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylsulfanylphenyl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 15490822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).