1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone

C14H12F3N3O — CID 157463679

IUPAC1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCCc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nc(N)n1
InChIInChI=1S/C14H12F3N3O/c1-2-10-7-11(20-13(18)19-10)8-3-5-9(6-4-8)12(21)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyYHNSXVXZGSCAKP-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.03
Rot. Bonds3

About 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone

1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 157463679) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone
PubChem CID157463679
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCCc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nc(N)n1
InChIInChI=1S/C14H12F3N3O/c1-2-10-7-11(20-13(18)19-10)8-3-5-9(6-4-8)12(21)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyYHNSXVXZGSCAKP-UHFFFAOYSA-N
XLogP3.03
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone (CID 157463679) is 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone is CCc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nc(N)n1.
What is the InChIKey of 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is YHNSXVXZGSCAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c1-2-10-7-11(20-13(18)19-10)8-3-5-9(6-4-8)12(21)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20).
What are the key properties of 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone?
1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 295.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 157463679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).