3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

C17H10F3N5 — CID 169108506

IUPAC3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
SMILESC#Cc1ncc(-c2nccnc2Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C17H10F3N5/c1-2-14-23-9-11(10-24-14)15-16(22-8-7-21-15)25-13-5-3-12(4-6-13)17(18,19)20/h1,3-10H,(H,22,25)
InChIKeyZMMSLWNXXIANSN-UHFFFAOYSA-N
MW341.30 g/mol
LogP3.68
Rot. Bonds3

About 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (PubChem CID 169108506) has the molecular formula C17H10F3N5 and a molecular weight of 341.30 g/mol. Its IUPAC name is 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
PubChem CID169108506
Molecular FormulaC17H10F3N5
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC Name3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
SMILESC#Cc1ncc(-c2nccnc2Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C17H10F3N5/c1-2-14-23-9-11(10-24-14)15-16(22-8-7-21-15)25-13-5-3-12(4-6-13)17(18,19)20/h1,3-10H,(H,22,25)
InChIKeyZMMSLWNXXIANSN-UHFFFAOYSA-N
XLogP3.68
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (CID 169108506) is 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine is C#Cc1ncc(-c2nccnc2Nc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The InChIKey is ZMMSLWNXXIANSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5/c1-2-14-23-9-11(10-24-14)15-16(22-8-7-21-15)25-13-5-3-12(4-6-13)17(18,19)20/h1,3-10H,(H,22,25).
What are the key properties of 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine has a molecular weight of 341.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethynylpyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 169108506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).