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

C15H15F3N2O4 — CID 2855872

IUPAC2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O4/c1-8-11(13(21)24-7-15(16,17)18)12(20-14(22)19-8)9-4-3-5-10(6-9)23-2/h3-6,12H,7H2,1-2H3,(H2,19,20,22)
InChIKeyBWBZCZGQFMCZKY-UHFFFAOYSA-N
MW344.29 g/mol
LogP2.43
Rot. Bonds4

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

2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855872) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855872
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O4/c1-8-11(13(21)24-7-15(16,17)18)12(20-14(22)19-8)9-4-3-5-10(6-9)23-2/h3-6,12H,7H2,1-2H3,(H2,19,20,22)
InChIKeyBWBZCZGQFMCZKY-UHFFFAOYSA-N
XLogP2.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570
cyclohexylmethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855594
2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855403
(4R)-4-(3-methoxyphenyl)-6-methyl-5-propanoyl-3,4-dihydro-1H-pyrimidin-2-one
CID 134968151
cyclopentyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855099
2,2,2-trifluoroethyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1042375
ethyl 4-(3-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2961093
N,4-bis(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23733391
ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7236725
2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796996
2-methylsulfanylethyl (4S)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112452

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855872) is 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BWBZCZGQFMCZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c1-8-11(13(21)24-7-15(16,17)18)12(20-14(22)19-8)9-4-3-5-10(6-9)23-2/h3-6,12H,7H2,1-2H3,(H2,19,20,22).
What are the key properties of 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 344.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).