4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine

C13H12ClF3N4 — CID 80738081

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1nccc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C13H12ClF3N4/c1-2-18-12-19-6-5-11(21-12)20-10-7-8(13(15,16)17)3-4-9(10)14/h3-7H,2H2,1H3,(H2,18,19,20,21)
InChIKeyJKHNPUKZVWJEQI-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.32
Rot. Bonds4

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 80738081) has the molecular formula C13H12ClF3N4 and a molecular weight of 316.71 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
PubChem CID80738081
Molecular FormulaC13H12ClF3N4
Molecular Weight316.71 g/mol
Exact Mass316.07
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1nccc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C13H12ClF3N4/c1-2-18-12-19-6-5-11(21-12)20-10-7-8(13(15,16)17)3-4-9(10)14/h3-7H,2H2,1H3,(H2,18,19,20,21)
InChIKeyJKHNPUKZVWJEQI-UHFFFAOYSA-N
XLogP4.32
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydrazinylpyrimidin-4-amine
CID 80926807
4-N-(2,5-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80768406
4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882941
2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine
CID 112900400
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80852171
4-N-(2-chloro-4-fluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80757509
4-N-(2,5-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80769305
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919984
2-N-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80771252
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112906041
2-N-tert-butyl-4-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899847
2-N-ethyl-4-N-(5-fluoro-2-methylphenyl)pyrimidine-2,4-diamine
CID 80762563

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine (CID 80738081) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine is CCNc1nccc(Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is JKHNPUKZVWJEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4/c1-2-18-12-19-6-5-11(21-12)20-10-7-8(13(15,16)17)3-4-9(10)14/h3-7H,2H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 316.71 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80738081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).