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

C20H27N3O6 — CID 9449369

IUPAC2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(CCC(C)C)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O6/c1-13(2)9-10-22-14(3)17(19(24)29-12-11-28-4)18(21-20(22)25)15-5-7-16(8-6-15)23(26)27/h5-8,13,18H,9-12H2,1-4H3,(H,21,25)/t18-/m0/s1
InChIKeyXKSUWTQAUVBMIS-SFHVURJKSA-N
MW405.45 g/mol
LogP3.17
Rot. Bonds9

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

2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9449369) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9449369
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(CCC(C)C)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O6/c1-13(2)9-10-22-14(3)17(19(24)29-12-11-28-4)18(21-20(22)25)15-5-7-16(8-6-15)23(26)27/h5-8,13,18H,9-12H2,1-4H3,(H,21,25)/t18-/m0/s1
InChIKeyXKSUWTQAUVBMIS-SFHVURJKSA-N
XLogP3.17
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8823332
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756532
propyl 3,4-dimethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863930
2-phenoxyethyl (6R)-3-ethyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167232
2-methoxyethyl (6S)-6-(4-methoxycarbonylphenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32954920
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649792
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
(4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 71552637
2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661086

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 9449369) is 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(CCC(C)C)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XKSUWTQAUVBMIS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-13(2)9-10-22-14(3)17(19(24)29-12-11-28-4)18(21-20(22)25)15-5-7-16(8-6-15)23(26)27/h5-8,13,18H,9-12H2,1-4H3,(H,21,25)/t18-/m0/s1.
What are the key properties of 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9449369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).