5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C19H16ClF3N4 — CID 156768835

IUPAC5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C19H16ClF3N4/c1-2-12-6-8-14(9-7-12)26-18-24-11-16(20)17(27-18)25-15-5-3-4-13(10-15)19(21,22)23/h3-11H,2H2,1H3,(H2,24,25,26,27)
InChIKeyFHWJQSYTFOBESE-UHFFFAOYSA-N
MW392.81 g/mol
LogP6.20
Rot. Bonds5

About 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768835) has the molecular formula C19H16ClF3N4 and a molecular weight of 392.81 g/mol. Its IUPAC name is 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768835
Molecular FormulaC19H16ClF3N4
Molecular Weight392.81 g/mol
Exact Mass392.10
IUPAC Name5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C19H16ClF3N4/c1-2-12-6-8-14(9-7-12)26-18-24-11-16(20)17(27-18)25-15-5-3-4-13(10-15)19(21,22)23/h3-11H,2H2,1H3,(H2,24,25,26,27)
InChIKeyFHWJQSYTFOBESE-UHFFFAOYSA-N
XLogP6.20
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768835) is 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CCc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FHWJQSYTFOBESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4/c1-2-12-6-8-14(9-7-12)26-18-24-11-16(20)17(27-18)25-15-5-3-4-13(10-15)19(21,22)23/h3-11H,2H2,1H3,(H2,24,25,26,27).
What are the key properties of 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 392.81 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).