ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate

C16H16F3N3O4 — CID 14855111

IUPACethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(N)=O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O4/c1-3-26-13(23)11-8(2)21-15(25)22(14(20)24)12(11)9-6-4-5-7-10(9)16(17,18)19/h4-7,12H,3H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeyQHWXZZIRIMFMAD-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.69
Rot. Bonds3

About ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14855111) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14855111
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Nameethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(N)=O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O4/c1-3-26-13(23)11-8(2)21-15(25)22(14(20)24)12(11)9-6-4-5-7-10(9)16(17,18)19/h4-7,12H,3H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeyQHWXZZIRIMFMAD-UHFFFAOYSA-N
XLogP2.69
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Methyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650850
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-phenyl-piperidin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10720893
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
Methyl 1,6-dimethyl-4-(naphthalen-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2864411
Methyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296188
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148
Ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(1-piperidinylmethyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2971630
Cyclohexyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854540
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296187
Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 650029

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (CID 14855111) is ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N(C(N)=O)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is QHWXZZIRIMFMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-3-26-13(23)11-8(2)21-15(25)22(14(20)24)12(11)9-6-4-5-7-10(9)16(17,18)19/h4-7,12H,3H2,1-2H3,(H2,20,24)(H,21,25).
What are the key properties of ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 371.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14855111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).