(6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate

C6H4F3N3O3 — CID 142698440

IUPAC(6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate
SMILESNc1ccnc(=O)n1OC(=O)C(F)(F)F
InChIInChI=1S/C6H4F3N3O3/c7-6(8,9)4(13)15-12-3(10)1-2-11-5(12)14/h1-2H,10H2
InChIKeyYVSULALBLDGCDZ-UHFFFAOYSA-N
MW223.11 g/mol
LogP-0.66
Rot. Bonds1

About (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate

(6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 142698440) has the molecular formula C6H4F3N3O3 and a molecular weight of 223.11 g/mol. Its IUPAC name is (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID142698440
Molecular FormulaC6H4F3N3O3
Molecular Weight223.11 g/mol
Exact Mass223.02
IUPAC Name(6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate
SMILESNc1ccnc(=O)n1OC(=O)C(F)(F)F
InChIInChI=1S/C6H4F3N3O3/c7-6(8,9)4(13)15-12-3(10)1-2-11-5(12)14/h1-2H,10H2
InChIKeyYVSULALBLDGCDZ-UHFFFAOYSA-N
XLogP-0.66
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate (CID 142698440) is (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate is Nc1ccnc(=O)n1OC(=O)C(F)(F)F.
What is the InChIKey of (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is YVSULALBLDGCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O3/c7-6(8,9)4(13)15-12-3(10)1-2-11-5(12)14/h1-2H,10H2.
What are the key properties of (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
(6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 223.11 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 142698440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).