4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C19H16ClF3N4 — CID 112901412

IUPAC4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccccc1Nc1nccc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C19H16ClF3N4/c20-14-5-3-4-13(12-14)8-10-24-17-9-11-25-18(27-17)26-16-7-2-1-6-15(16)19(21,22)23/h1-7,9,11-12H,8,10H2,(H2,24,25,26,27)
InChIKeyJDKKQFGXAJKVNU-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.55
Rot. Bonds6

About 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112901412) has the molecular formula C19H16ClF3N4 and a molecular weight of 392.81 g/mol. Its IUPAC name is 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID112901412
Molecular FormulaC19H16ClF3N4
Molecular Weight392.81 g/mol
Exact Mass392.10
IUPAC Name4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccccc1Nc1nccc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C19H16ClF3N4/c20-14-5-3-4-13(12-14)8-10-24-17-9-11-25-18(27-17)26-16-7-2-1-6-15(16)19(21,22)23/h1-7,9,11-12H,8,10H2,(H2,24,25,26,27)
InChIKeyJDKKQFGXAJKVNU-UHFFFAOYSA-N
XLogP5.55
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-ethylphenyl)pyrimidine-2,4-diamine
CID 112901390
2-N-(3-chlorophenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112903722
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901385
2-N-(2-phenylethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112894149
methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112901419
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894599
4-N-butyl-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882930
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112901380
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112901406
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885487
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901460
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893601

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 112901412) is 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1ccccc1Nc1nccc(NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JDKKQFGXAJKVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4/c20-14-5-3-4-13(12-14)8-10-24-17-9-11-25-18(27-17)26-16-7-2-1-6-15(16)19(21,22)23/h1-7,9,11-12H,8,10H2,(H2,24,25,26,27).
What are the key properties of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 392.81 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112901412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).