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

C11H8ClF3N4 — CID 42589452

IUPAC6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8ClF3N4/c12-8-5-9(19-10(16)18-8)17-7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H3,16,17,18,19)
InChIKeyDANVCDWSTPAHHU-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.47
Rot. Bonds2

About 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 42589452) has the molecular formula C11H8ClF3N4 and a molecular weight of 288.66 g/mol. Its IUPAC name is 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID42589452
Molecular FormulaC11H8ClF3N4
Molecular Weight288.66 g/mol
Exact Mass288.04
IUPAC Name6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8ClF3N4/c12-8-5-9(19-10(16)18-8)17-7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H3,16,17,18,19)
InChIKeyDANVCDWSTPAHHU-UHFFFAOYSA-N
XLogP3.47
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 42589452) is 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1nc(Cl)cc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DANVCDWSTPAHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4/c12-8-5-9(19-10(16)18-8)17-7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H3,16,17,18,19).
What are the key properties of 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 288.66 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 42589452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).