methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C18H21BrN2O5 — CID 2234749

IUPACmethyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=CCOc1c(Br)cc(C2NC(=O)NC(=C)[C@@H]2C(=O)OC)cc1OCC
InChIInChI=1S/C18H21BrN2O5/c1-5-7-26-16-12(19)8-11(9-13(16)25-6-2)15-14(17(22)24-4)10(3)20-18(23)21-15/h5,8-9,14-15H,1,3,6-7H2,2,4H3,(H2,20,21,23)/t14-,15?/m0/s1
InChIKeyYZEGDIJCCLXGHN-MLCCFXAWSA-N
MW425.28 g/mol
LogP3.07
Rot. Bonds7

About methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2234749) has the molecular formula C18H21BrN2O5 and a molecular weight of 425.28 g/mol. Its IUPAC name is methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2234749
Molecular FormulaC18H21BrN2O5
Molecular Weight425.28 g/mol
Exact Mass424.06
IUPAC Namemethyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=CCOc1c(Br)cc(C2NC(=O)NC(=C)[C@@H]2C(=O)OC)cc1OCC
InChIInChI=1S/C18H21BrN2O5/c1-5-7-26-16-12(19)8-11(9-13(16)25-6-2)15-14(17(22)24-4)10(3)20-18(23)21-15/h5,8-9,14-15H,1,3,6-7H2,2,4H3,(H2,20,21,23)/t14-,15?/m0/s1
InChIKeyYZEGDIJCCLXGHN-MLCCFXAWSA-N
XLogP3.07
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
[(E)-but-2-enyl] (4S,5R)-4-(4-ethoxy-3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252726
propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4138955
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone
CID 4749089
(4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2242378
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2239550
ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2228211
methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2243570
methyl 4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 4157025

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2234749) is methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=CCOc1c(Br)cc(C2NC(=O)NC(=C)[C@@H]2C(=O)OC)cc1OCC.
What is the InChIKey of methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is YZEGDIJCCLXGHN-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H21BrN2O5/c1-5-7-26-16-12(19)8-11(9-13(16)25-6-2)15-14(17(22)24-4)10(3)20-18(23)21-15/h5,8-9,14-15H,1,3,6-7H2,2,4H3,(H2,20,21,23)/t14-,15?/m0/s1.
What are the key properties of methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 425.28 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2234749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).