[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide

C9H8F6N4O3 — CID 87944927

IUPAC[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide
SMILESCC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1.[H]/N=C(\N)C(F)(F)F
InChIInChI=1S/C7H5F3N2O3.C2H3F3N2/c1-3(13)15-5-2-4(14)11-6(12-5)7(8,9)10;3-2(4,5)1(6)7/h2H,1H3,(H,11,12,14);(H3,6,7)
InChIKeyKLCPSMFBQXSFNM-UHFFFAOYSA-N
MW334.18 g/mol
LogP1.20
Rot. Bonds1

About [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide

[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide (PubChem CID 87944927) has the molecular formula C9H8F6N4O3 and a molecular weight of 334.18 g/mol. Its IUPAC name is [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound Name[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide
PubChem CID87944927
Molecular FormulaC9H8F6N4O3
Molecular Weight334.18 g/mol
Exact Mass334.05
IUPAC Name[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide
SMILESCC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1.[H]/N=C(\N)C(F)(F)F
InChIInChI=1S/C7H5F3N2O3.C2H3F3N2/c1-3(13)15-5-2-4(14)11-6(12-5)7(8,9)10;3-2(4,5)1(6)7/h2H,1H3,(H,11,12,14);(H3,6,7)
InChIKeyKLCPSMFBQXSFNM-UHFFFAOYSA-N
XLogP1.20
TPSA121.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide?
The IUPAC name of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide (CID 87944927) is [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide.
What is the SMILES notation for [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide?
The canonical SMILES for [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide is CC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1.[H]/N=C(\N)C(F)(F)F.
What is the InChIKey of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide?
The InChIKey is KLCPSMFBQXSFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3.C2H3F3N2/c1-3(13)15-5-2-4(14)11-6(12-5)7(8,9)10;3-2(4,5)1(6)7/h2H,1H3,(H,11,12,14);(H3,6,7).
What are the key properties of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide?
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide has a molecular weight of 334.18 g/mol, XLogP of 1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 87944927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).