methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate

C23H28BrN3O2 — CID 135871464

IUPACmethyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCc2ccc(Br)cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C23H28BrN3O2/c1-4-27-16(2)20(22(28)29-3)21(18-8-6-5-7-9-18)26-23(27)25-15-14-17-10-12-19(24)13-11-17/h5-13,16,20-21H,4,14-15H2,1-3H3,(H,25,26)/t16-,20-,21+/m1/s1
InChIKeyVDJYKOOKOFMGBN-HBGVWJBISA-N
MW458.40 g/mol
LogP4.19
Rot. Bonds6

About methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate

methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate (PubChem CID 135871464) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
PubChem CID135871464
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Namemethyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCc2ccc(Br)cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C23H28BrN3O2/c1-4-27-16(2)20(22(28)29-3)21(18-8-6-5-7-9-18)26-23(27)25-15-14-17-10-12-19(24)13-11-17/h5-13,16,20-21H,4,14-15H2,1-3H3,(H,25,26)/t16-,20-,21+/m1/s1
InChIKeyVDJYKOOKOFMGBN-HBGVWJBISA-N
XLogP4.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate (CID 135871464) is methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCc2ccc(Br)cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The InChIKey is VDJYKOOKOFMGBN-HBGVWJBISA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-4-27-16(2)20(22(28)29-3)21(18-8-6-5-7-9-18)26-23(27)25-15-14-17-10-12-19(24)13-11-17/h5-13,16,20-21H,4,14-15H2,1-3H3,(H,25,26)/t16-,20-,21+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate has a molecular weight of 458.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135871464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).