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

C23H21F3N2O6 — CID 25498324

IUPAC2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O6/c1-13-19(21(29)32-9-8-31-2)20(14-4-3-5-15(10-14)23(24,25)26)27-22(30)28(13)16-6-7-17-18(11-16)34-12-33-17/h3-7,10-11,20H,8-9,12H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyKCBBONYNTDQDSU-FQEVSTJZSA-N
MW478.42 g/mol
LogP4.17
Rot. Bonds6

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

2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25498324) has the molecular formula C23H21F3N2O6 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID25498324
Molecular FormulaC23H21F3N2O6
Molecular Weight478.42 g/mol
Exact Mass478.14
IUPAC Name2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O6/c1-13-19(21(29)32-9-8-31-2)20(14-4-3-5-15(10-14)23(24,25)26)27-22(30)28(13)16-6-7-17-18(11-16)34-12-33-17/h3-7,10-11,20H,8-9,12H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyKCBBONYNTDQDSU-FQEVSTJZSA-N
XLogP4.17
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 27174436
2-methoxyethyl 6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42914584
2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25483841
methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17488582
methyl (6R)-6-(4-carbamoylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 143962496
2-pyridin-1-ium-2-ylethyl 6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 142872699
2-(2-oxopyrrolidin-1-yl)ethyl 6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58674274
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650200
ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25353500
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
2-methoxyethyl (6S)-3-cyclopropyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651172
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-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 25498324) is 2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KCBBONYNTDQDSU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N2O6/c1-13-19(21(29)32-9-8-31-2)20(14-4-3-5-15(10-14)23(24,25)26)27-22(30)28(13)16-6-7-17-18(11-16)34-12-33-17/h3-7,10-11,20H,8-9,12H2,1-2H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 478.42 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25498324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).