4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C16H17F4N5 — CID 74250453

IUPAC4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN1CCN(c2cc(-c3ccc(F)cc3C(F)(F)F)nc(N)n2)CC1
InChIInChI=1S/C16H17F4N5/c1-24-4-6-25(7-5-24)14-9-13(22-15(21)23-14)11-3-2-10(17)8-12(11)16(18,19)20/h2-3,8-9H,4-7H2,1H3,(H2,21,22,23)
InChIKeyVMLJQLZVQRUQCR-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.64
Rot. Bonds2

About 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 74250453) has the molecular formula C16H17F4N5 and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID74250453
Molecular FormulaC16H17F4N5
Molecular Weight355.34 g/mol
Exact Mass355.14
IUPAC Name4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN1CCN(c2cc(-c3ccc(F)cc3C(F)(F)F)nc(N)n2)CC1
InChIInChI=1S/C16H17F4N5/c1-24-4-6-25(7-5-24)14-9-13(22-15(21)23-14)11-3-2-10(17)8-12(11)16(18,19)20/h2-3,8-9H,4-7H2,1H3,(H2,21,22,23)
InChIKeyVMLJQLZVQRUQCR-UHFFFAOYSA-N
XLogP2.64
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 74250453) is 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is CN1CCN(c2cc(-c3ccc(F)cc3C(F)(F)F)nc(N)n2)CC1.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is VMLJQLZVQRUQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N5/c1-24-4-6-25(7-5-24)14-9-13(22-15(21)23-14)11-3-2-10(17)8-12(11)16(18,19)20/h2-3,8-9H,4-7H2,1H3,(H2,21,22,23).
What are the key properties of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 355.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 74250453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).