[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N2O6 — CID 7115326

IUPAC[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC/C=C/COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H24N2O6/c1-6-7-8-27-18(22)15-11(2)20-19(23)21-16(15)12-9-13(24-3)17(26-5)14(10-12)25-4/h6-7,9-10,16H,8H2,1-5H3,(H2,20,21,23)/b7-6+/t16-/m0/s1
InChIKeySIBQPOOOSACODI-MOEXGYKKSA-N
MW376.41 g/mol
LogP2.46
Rot. Bonds7

About [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7115326) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7115326
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC/C=C/COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H24N2O6/c1-6-7-8-27-18(22)15-11(2)20-19(23)21-16(15)12-9-13(24-3)17(26-5)14(10-12)25-4/h6-7,9-10,16H,8H2,1-5H3,(H2,20,21,23)/b7-6+/t16-/m0/s1
InChIKeySIBQPOOOSACODI-MOEXGYKKSA-N
XLogP2.46
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5287257
[(E)-but-2-enyl] (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102936
propan-2-yl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036098
[(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92911546
prop-2-enyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640664
2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40782891
cycloheptyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854808
2-methoxyethyl (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112424
but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855705
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
2-methylpropyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843285
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844795

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7115326) is [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is C/C=C/COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SIBQPOOOSACODI-MOEXGYKKSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-6-7-8-27-18(22)15-11(2)20-19(23)21-16(15)12-9-13(24-3)17(26-5)14(10-12)25-4/h6-7,9-10,16H,8H2,1-5H3,(H2,20,21,23)/b7-6+/t16-/m0/s1.
What are the key properties of [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7115326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).