ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate

C10H11F3N2O3 — CID 79965019

IUPACethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H11F3N2O3/c1-2-18-9(17)6-5-14-7(15-8(6)16)3-4-10(11,12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyAQSZBINEFQMAIQ-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.44
Rot. Bonds4

About ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate (PubChem CID 79965019) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate
PubChem CID79965019
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Nameethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H11F3N2O3/c1-2-18-9(17)6-5-14-7(15-8(6)16)3-4-10(11,12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyAQSZBINEFQMAIQ-UHFFFAOYSA-N
XLogP1.44
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate (CID 79965019) is ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CCC(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is AQSZBINEFQMAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-2-18-9(17)6-5-14-7(15-8(6)16)3-4-10(11,12)13/h5H,2-4H2,1H3,(H,14,15,16).
What are the key properties of ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 264.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 79965019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).