methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate

C21H19BrClN3O6 — CID 2240657

IUPACmethyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
SMILESC=C1NC(=O)N[C@H](c2cc(OC)c(O)c(Br)c2Cl)[C@H]1C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C21H19BrClN3O6/c1-9-14(19(28)25-12-7-5-4-6-10(12)20(29)32-3)17(26-21(30)24-9)11-8-13(31-2)18(27)15(22)16(11)23/h4-8,14,17,27H,1H2,2-3H3,(H,25,28)(H2,24,26,30)/t14-,17+/m0/s1
InChIKeySELWGACEBGZQGU-WMLDXEAASA-N
MW524.76 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate

methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate (PubChem CID 2240657) has the molecular formula C21H19BrClN3O6 and a molecular weight of 524.76 g/mol. Its IUPAC name is methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
PubChem CID2240657
Molecular FormulaC21H19BrClN3O6
Molecular Weight524.76 g/mol
Exact Mass523.01
IUPAC Namemethyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
SMILESC=C1NC(=O)N[C@H](c2cc(OC)c(O)c(Br)c2Cl)[C@H]1C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C21H19BrClN3O6/c1-9-14(19(28)25-12-7-5-4-6-10(12)20(29)32-3)17(26-21(30)24-9)11-8-13(31-2)18(27)15(22)16(11)23/h4-8,14,17,27H,1H2,2-3H3,(H,25,28)(H2,24,26,30)/t14-,17+/m0/s1
InChIKeySELWGACEBGZQGU-WMLDXEAASA-N
XLogP3.73
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.76
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

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
methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2239550
methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2217437
(4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2237094
(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415115
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
(4S,5R)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415121
(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2445241
(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138732
(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2476460
[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
CID 4749084
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate (CID 2240657) is methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate is C=C1NC(=O)N[C@H](c2cc(OC)c(O)c(Br)c2Cl)[C@H]1C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate?
The InChIKey is SELWGACEBGZQGU-WMLDXEAASA-N. The full InChI is InChI=1S/C21H19BrClN3O6/c1-9-14(19(28)25-12-7-5-4-6-10(12)20(29)32-3)17(26-21(30)24-9)11-8-13(31-2)18(27)15(22)16(11)23/h4-8,14,17,27H,1H2,2-3H3,(H,25,28)(H2,24,26,30)/t14-,17+/m0/s1.
What are the key properties of methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate?
methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate has a molecular weight of 524.76 g/mol, XLogP of 3.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2240657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).