ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H17F3N2O5 — CID 27912661

IUPACethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)NC(=O)NC1
InChIInChI=1S/C18H17F3N2O5/c1-2-27-16(25)13-9-22-17(26)23-14(13)10-28-15(24)7-6-11-4-3-5-12(8-11)18(19,20)21/h3-8H,2,9-10H2,1H3,(H2,22,23,26)/b7-6+
InChIKeyWEZCUOSUGWKDCN-VOTSOKGWSA-N
MW398.34 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27912661) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27912661
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)NC(=O)NC1
InChIInChI=1S/C18H17F3N2O5/c1-2-27-16(25)13-9-22-17(26)23-14(13)10-28-15(24)7-6-11-4-3-5-12(8-11)18(19,20)21/h3-8H,2,9-10H2,1H3,(H2,22,23,26)/b7-6+
InChIKeyWEZCUOSUGWKDCN-VOTSOKGWSA-N
XLogP2.39
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27920760
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate
CID 7967729
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7860696
(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78841437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27912661) is ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)NC(=O)NC1.
What is the InChIKey of ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WEZCUOSUGWKDCN-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-2-27-16(25)13-9-22-17(26)23-14(13)10-28-15(24)7-6-11-4-3-5-12(8-11)18(19,20)21/h3-8H,2,9-10H2,1H3,(H2,22,23,26)/b7-6+.
What are the key properties of ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 398.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27912661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).