ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C9H11F3N2O3 — CID 132839216

IUPACethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1C
InChIInChI=1S/C9H11F3N2O3/c1-3-17-7(15)5-4(2)13-8(16)14-6(5)9(10,11)12/h4H,3H2,1-2H3,(H2,13,14,16)
InChIKeyPONVLPIOQWOHEJ-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.07
Rot. Bonds2

About ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 132839216) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID132839216
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nameethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1C
InChIInChI=1S/C9H11F3N2O3/c1-3-17-7(15)5-4(2)13-8(16)14-6(5)9(10,11)12/h4H,3H2,1-2H3,(H2,13,14,16)
InChIKeyPONVLPIOQWOHEJ-UHFFFAOYSA-N
XLogP1.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 132839216) is ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PONVLPIOQWOHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-3-17-7(15)5-4(2)13-8(16)14-6(5)9(10,11)12/h4H,3H2,1-2H3,(H2,13,14,16).
What are the key properties of ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 132839216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).