2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C19H23F3N2O4 — CID 9449199

IUPAC2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O4/c1-11(2)24-12(3)15(17(25)28-10-9-27-4)16(23-18(24)26)13-7-5-6-8-14(13)19(20,21)22/h5-8,11,16H,9-10H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyZGOLNDOTOBFQOJ-INIZCTEOSA-N
MW400.40 g/mol
LogP3.64
Rot. Bonds6

About 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9449199) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9449199
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O4/c1-11(2)24-12(3)15(17(25)28-10-9-27-4)16(23-18(24)26)13-7-5-6-8-14(13)19(20,21)22/h5-8,11,16H,9-10H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyZGOLNDOTOBFQOJ-INIZCTEOSA-N
XLogP3.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449177
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 11944229
2-methoxyethyl (6S)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449184
ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944222
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449558
2-methoxyethyl (6R)-3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651193
2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2831698
2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 9449199) is 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZGOLNDOTOBFQOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-11(2)24-12(3)15(17(25)28-10-9-27-4)16(23-18(24)26)13-7-5-6-8-14(13)19(20,21)22/h5-8,11,16H,9-10H2,1-4H3,(H,23,26)/t16-/m0/s1.
What are the key properties of 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9449199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).