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

C18H21F3N2O3 — CID 110842967

IUPACethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2cccc(C(F)(F)F)c2)NC(=O)N1
InChIInChI=1S/C18H21F3N2O3/c1-3-5-9-13-14(16(24)26-4-2)15(23-17(25)22-13)11-7-6-8-12(10-11)18(19,20)21/h6-8,10,15H,3-5,9H2,1-2H3,(H2,22,23,25)
InChIKeyZDLHFMGQFMJLNF-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.07
Rot. Bonds6

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

ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110842967) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110842967
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Nameethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2cccc(C(F)(F)F)c2)NC(=O)N1
InChIInChI=1S/C18H21F3N2O3/c1-3-5-9-13-14(16(24)26-4-2)15(23-17(25)22-13)11-7-6-8-12(10-11)18(19,20)21/h6-8,10,15H,3-5,9H2,1-2H3,(H2,22,23,25)
InChIKeyZDLHFMGQFMJLNF-UHFFFAOYSA-N
XLogP4.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844979
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652450
ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845262
2-methylsulfanylethyl (4S)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112452
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845606
ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846636
ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846734
ethyl 6-butyl-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844236
ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843947
ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844008

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110842967) is ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2cccc(C(F)(F)F)c2)NC(=O)N1.
What is the InChIKey of ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZDLHFMGQFMJLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-3-5-9-13-14(16(24)26-4-2)15(23-17(25)22-13)11-7-6-8-12(10-11)18(19,20)21/h6-8,10,15H,3-5,9H2,1-2H3,(H2,22,23,25).
What are the key properties of ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110842967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).