2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H26F2N2O4 — CID 8823332

IUPAC2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(CCC(C)C)C(=O)N[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C20H26F2N2O4/c1-12(2)7-8-24-13(3)17(19(25)28-10-9-27-4)18(23-20(24)26)14-5-6-15(21)16(22)11-14/h5-6,11-12,18H,7-10H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyXYMQJSBCHIOHCH-SFHVURJKSA-N
MW396.43 g/mol
LogP3.54
Rot. Bonds8

About 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8823332) has the molecular formula C20H26F2N2O4 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8823332
Molecular FormulaC20H26F2N2O4
Molecular Weight396.43 g/mol
Exact Mass396.19
IUPAC Name2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(CCC(C)C)C(=O)N[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C20H26F2N2O4/c1-12(2)7-8-24-13(3)17(19(25)28-10-9-27-4)18(23-20(24)26)14-5-6-15(21)16(22)11-14/h5-6,11-12,18H,7-10H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyXYMQJSBCHIOHCH-SFHVURJKSA-N
XLogP3.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.54
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-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862926
2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449369
methyl (6R)-6-(3-fluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449360
methyl 3-butyl-6-(3,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 51110622
ethyl 6-(4-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17398886
2-methoxyethyl (6S)-6-(4-methoxycarbonylphenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32954920
methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
2-methoxyethyl (6S)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449184
2-methoxyethyl (6S)-3-ethyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822089
2-methoxyethyl (6R)-3-ethyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822090
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649496
2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098846

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 8823332) is 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(CCC(C)C)C(=O)N[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XYMQJSBCHIOHCH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26F2N2O4/c1-12(2)7-8-24-13(3)17(19(25)28-10-9-27-4)18(23-20(24)26)14-5-6-15(21)16(22)11-14/h5-6,11-12,18H,7-10H2,1-4H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8823332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).