1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone

C7H3F6N3O — CID 100951443

IUPAC1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone
SMILESNc1ncc(C(=O)C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C7H3F6N3O/c8-6(9,10)3-2(1-15-5(14)16-3)4(17)7(11,12)13/h1H,(H2,14,15,16)
InChIKeyQFZLAIRUECKDHW-UHFFFAOYSA-N
MW259.11 g/mol
LogP1.82
Rot. Bonds1

About 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone

1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone (PubChem CID 100951443) has the molecular formula C7H3F6N3O and a molecular weight of 259.11 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone
PubChem CID100951443
Molecular FormulaC7H3F6N3O
Molecular Weight259.11 g/mol
Exact Mass259.02
IUPAC Name1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone
SMILESNc1ncc(C(=O)C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C7H3F6N3O/c8-6(9,10)3-2(1-15-5(14)16-3)4(17)7(11,12)13/h1H,(H2,14,15,16)
InChIKeyQFZLAIRUECKDHW-UHFFFAOYSA-N
XLogP1.82
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone (CID 100951443) is 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone is Nc1ncc(C(=O)C(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is QFZLAIRUECKDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F6N3O/c8-6(9,10)3-2(1-15-5(14)16-3)4(17)7(11,12)13/h1H,(H2,14,15,16).
What are the key properties of 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone?
1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 259.11 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 100951443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).