2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C13H12F4N4 — CID 80940771

IUPAC2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCCc1nc(N)cc(Nc2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C13H12F4N4/c1-2-11-20-10(18)6-12(21-11)19-9-5-7(13(15,16)17)3-4-8(9)14/h3-6H,2H2,1H3,(H3,18,19,20,21)
InChIKeyRTRDOBJSBSDHPU-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.52
Rot. Bonds3

About 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 80940771) has the molecular formula C13H12F4N4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID80940771
Molecular FormulaC13H12F4N4
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Name2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCCc1nc(N)cc(Nc2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C13H12F4N4/c1-2-11-20-10(18)6-12(21-11)19-9-5-7(13(15,16)17)3-4-8(9)14/h3-6H,2H2,1H3,(H3,18,19,20,21)
InChIKeyRTRDOBJSBSDHPU-UHFFFAOYSA-N
XLogP3.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(5-chloro-2-fluorophenyl)-2-ethylpyrimidine-4,6-diamine
CID 80934192
2-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 80939664
4-N-(3,5-difluorophenyl)-2-ethylpyrimidine-4,6-diamine
CID 80933085
4-N-(2,5-difluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106769978
4-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770731
4-N-(5-chloro-2-fluorophenyl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80933034
6-N-(2-ethylphenyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717119
2-ethyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 102754278
4-N-(4-bromo-2-ethylphenyl)-2-ethylpyrimidine-4,6-diamine
CID 81289211
4-N-(5-chloro-2-fluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934267
4-N-(2-bromo-4-methylphenyl)-2-ethylpyrimidine-4,6-diamine
CID 80934075
N-(5-bromo-2-fluorophenyl)-6-chloro-2-ethylpyrimidin-4-amine
CID 80936781

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 80940771) is 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is CCc1nc(N)cc(Nc2cc(C(F)(F)F)ccc2F)n1.
What is the InChIKey of 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is RTRDOBJSBSDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N4/c1-2-11-20-10(18)6-12(21-11)19-9-5-7(13(15,16)17)3-4-8(9)14/h3-6H,2H2,1H3,(H3,18,19,20,21).
What are the key properties of 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 300.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80940771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).