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

C12H11F3N2O3S — CID 155548366

IUPACethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1cccs1
InChIInChI=1S/C12H11F3N2O3S/c1-2-20-10(18)7-8(6-4-3-5-21-6)16-11(19)17-9(7)12(13,14)15/h3-5,8H,2H2,1H3,(H2,16,17,19)
InChIKeyUAKCRQYKUNBTIA-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.48
Rot. Bonds3

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

ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 155548366) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID155548366
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Nameethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1cccs1
InChIInChI=1S/C12H11F3N2O3S/c1-2-20-10(18)7-8(6-4-3-5-21-6)16-11(19)17-9(7)12(13,14)15/h3-5,8H,2H2,1H3,(H2,16,17,19)
InChIKeyUAKCRQYKUNBTIA-UHFFFAOYSA-N
XLogP2.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143534678
ethyl (4R)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11920285
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 132839216
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25317219
ethyl (4S)-6-[(2-methylphenyl)methylsulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25301720
ethyl (4R)-6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607865
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276918
ethyl 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276916
ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42887358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 155548366) is ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1cccs1.
What is the InChIKey of ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UAKCRQYKUNBTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-2-20-10(18)7-8(6-4-3-5-21-6)16-11(19)17-9(7)12(13,14)15/h3-5,8H,2H2,1H3,(H2,16,17,19).
What are the key properties of ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 320.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 155548366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).