methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate

C22H21BrN4O6 — CID 2243214

About methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate

methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate (PubChem CID 2243214) has the molecular formula C22H21BrN4O6 and a molecular weight of 517.34 g/mol. Its IUPAC name is methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
• PubChem CID: 2243214
• Molecular Formula: C22H21BrN4O6
• Molecular Weight: 517.34 g/mol
• Exact Mass: 516.06
• IUPAC Name: methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
• SMILES: C=C1NC(=O)N[C@H](c2cc(Br)ccc2OCC(N)=O)[C@@H]1C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C22H21BrN4O6/c1-11-18(20(29)26-15-6-4-3-5-13(15)21(30)32-2)19(27-22(31)25-11)14-9-12(23)7-8-16(14)33-10-17(24)28/h3-9,18-19H,1,10H2,2H3,(H2,24,28)(H,26,29)(H2,25,27,31)/t18-,19-/m1/s1
• InChIKey: MNIYAPHHEVOHDS-RTBURBONSA-N
• XLogP: 2.22
• TPSA: 148.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.34
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate (CID 2243214) is methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate is C=C1NC(=O)N[C@H](c2cc(Br)ccc2OCC(N)=O)[C@@H]1C(=O)Nc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate?

The InChIKey is MNIYAPHHEVOHDS-RTBURBONSA-N. The full InChI is InChI=1S/C22H21BrN4O6/c1-11-18(20(29)26-15-6-4-3-5-13(15)21(30)32-2)19(27-22(31)25-11)14-9-12(23)7-8-16(14)33-10-17(24)28/h3-9,18-19H,1,10H2,2H3,(H2,24,28)(H,26,29)(H2,25,27,31)/t18-,19-/m1/s1.

What are the key properties of methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate?

methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate has a molecular weight of 517.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2243214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).