2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C12H11F3N4S — CID 46739890

IUPAC2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCSc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(N)n1
InChIInChI=1S/C12H11F3N4S/c1-20-11-18-9(16)8(10(17)19-11)6-3-2-4-7(5-6)12(13,14)15/h2-5H,1H3,(H4,16,17,18,19)
InChIKeyBKTOJCNIHFGJKI-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.05
Rot. Bonds2

About 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 46739890) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID46739890
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCSc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(N)n1
InChIInChI=1S/C12H11F3N4S/c1-20-11-18-9(16)8(10(17)19-11)6-3-2-4-7(5-6)12(13,14)15/h2-5H,1H3,(H4,16,17,18,19)
InChIKeyBKTOJCNIHFGJKI-UHFFFAOYSA-N
XLogP3.05
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;5-methyl-2-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 143932945
2-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 58513228
6-ethyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10062289
4-chloro-2-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 86612500
2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]pyridine
CID 119006662
1,3,5-trifluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 119010297
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248
3-ethyl-4-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
CID 43158288
2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823165
2-[2-amino-3-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 119001070
6-ethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 62192267

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 46739890) is 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is CSc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(N)n1.
What is the InChIKey of 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is BKTOJCNIHFGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-20-11-18-9(16)8(10(17)19-11)6-3-2-4-7(5-6)12(13,14)15/h2-5H,1H3,(H4,16,17,18,19).
What are the key properties of 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 300.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 46739890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).