4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid

C19H15N3O6 — CID 41016845

IUPAC4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C19H15N3O6/c1-28-14-8-6-13(7-9-14)22-17(24)15(16(23)21-19(22)27)10-20-12-4-2-11(3-5-12)18(25)26/h2-10,15H,1H3,(H,25,26)(H,21,23,27)/b20-10+/t15-/m1/s1
InChIKeyJBLUIHDNDPAXIK-IXJMWADBSA-N
MW381.34 g/mol
LogP1.99
Rot. Bonds5

About 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid

4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid (PubChem CID 41016845) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
PubChem CID41016845
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C19H15N3O6/c1-28-14-8-6-13(7-9-14)22-17(24)15(16(23)21-19(22)27)10-20-12-4-2-11(3-5-12)18(25)26/h2-10,15H,1H3,(H,25,26)(H,21,23,27)/b20-10+/t15-/m1/s1
InChIKeyJBLUIHDNDPAXIK-IXJMWADBSA-N
XLogP1.99
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid with MolForge

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Related Compounds

(5S)-5-[(4-butylphenyl)iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340674
(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340667
4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 7341313
(5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7340663
(5R)-5-[[4-(dimethylamino)phenyl]iminomethyl]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7340635
(5S)-5-[[4-(dimethylamino)phenyl]iminomethyl]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7340636
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7584153
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
4-[(Z)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18837409
4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid
CID 7584169

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid (CID 41016845) is 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid is COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid?
The InChIKey is JBLUIHDNDPAXIK-IXJMWADBSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-28-14-8-6-13(7-9-14)22-17(24)15(16(23)21-19(22)27)10-20-12-4-2-11(3-5-12)18(25)26/h2-10,15H,1H3,(H,25,26)(H,21,23,27)/b20-10+/t15-/m1/s1.
What are the key properties of 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid?
4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid has a molecular weight of 381.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 41016845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).