4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine

C11H8F3N3 — CID 165345967

IUPAC4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(F)(F)F)nc(N)n2)c([2H])c1[2H]
InChIInChI=1S/C11H8F3N3/c12-11(13,14)9-6-8(16-10(15)17-9)7-4-2-1-3-5-7/h1-6H,(H2,15,16,17)/i1D,2D,3D,4D,5D
InChIKeyZHXBPRJAAQLLMC-RALIUCGRSA-N
MW244.23 g/mol
LogP2.74
Rot. Bonds1

About 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine

4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 165345967) has the molecular formula C11H8F3N3 and a molecular weight of 244.23 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID165345967
Molecular FormulaC11H8F3N3
Molecular Weight244.23 g/mol
Exact Mass244.10
IUPAC Name4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(F)(F)F)nc(N)n2)c([2H])c1[2H]
InChIInChI=1S/C11H8F3N3/c12-11(13,14)9-6-8(16-10(15)17-9)7-4-2-1-3-5-7/h1-6H,(H2,15,16,17)/i1D,2D,3D,4D,5D
InChIKeyZHXBPRJAAQLLMC-RALIUCGRSA-N
XLogP2.74
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 165345967) is 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine is [2H]c1c([2H])c([2H])c(-c2cc(C(F)(F)F)nc(N)n2)c([2H])c1[2H].
What is the InChIKey of 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZHXBPRJAAQLLMC-RALIUCGRSA-N. The full InChI is InChI=1S/C11H8F3N3/c12-11(13,14)9-6-8(16-10(15)17-9)7-4-2-1-3-5-7/h1-6H,(H2,15,16,17)/i1D,2D,3D,4D,5D.
What are the key properties of 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 244.23 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 165345967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).