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

C16H18F2N2O4 — CID 8862926

IUPAC2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N2O4/c1-9-13(15(21)24-7-6-23-3)14(19-16(22)20(9)2)10-4-5-11(17)12(18)8-10/h4-5,8,14H,6-7H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyJOLVRHHDYYDPLD-AWEZNQCLSA-N
MW340.33 g/mol
LogP2.12
Rot. Bonds5

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

2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8862926) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8862926
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N2O4/c1-9-13(15(21)24-7-6-23-3)14(19-16(22)20(9)2)10-4-5-11(17)12(18)8-10/h4-5,8,14H,6-7H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyJOLVRHHDYYDPLD-AWEZNQCLSA-N
XLogP2.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.12
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

methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8823332
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409
2-methoxyethyl 6-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4553508
2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2936399
2-methoxyethyl 3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5236100
2-methoxyethyl (6R)-3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 7416622
2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3257343
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
2-methoxyethyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 21235443
2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862895

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 8862926) is 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JOLVRHHDYYDPLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c1-9-13(15(21)24-7-6-23-3)14(19-16(22)20(9)2)10-4-5-11(17)12(18)8-10/h4-5,8,14H,6-7H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 2.12, 5 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)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8862926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).