[[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate

C24H18N6O6 — CID 90935192

IUPAC[[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate
SMILESO=C(ONc1nc(NOC(=O)c2ccccc2)nc(NOC(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H18N6O6/c31-19(16-10-4-1-5-11-16)34-28-22-25-23(29-35-20(32)17-12-6-2-7-13-17)27-24(26-22)30-36-21(33)18-14-8-3-9-15-18/h1-15H,(H3,25,26,27,28,29,30)
InChIKeySUTFYXSLMHWOPX-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.42
Rot. Bonds9

About [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate

[[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate (PubChem CID 90935192) has the molecular formula C24H18N6O6 and a molecular weight of 486.44 g/mol. Its IUPAC name is [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate.

Molecular Properties

Compound Name[[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate
PubChem CID90935192
Molecular FormulaC24H18N6O6
Molecular Weight486.44 g/mol
Exact Mass486.13
IUPAC Name[[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate
SMILESO=C(ONc1nc(NOC(=O)c2ccccc2)nc(NOC(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H18N6O6/c31-19(16-10-4-1-5-11-16)34-28-22-25-23(29-35-20(32)17-12-6-2-7-13-17)27-24(26-22)30-36-21(33)18-14-8-3-9-15-18/h1-15H,(H3,25,26,27,28,29,30)
InChIKeySUTFYXSLMHWOPX-UHFFFAOYSA-N
XLogP3.42
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4,6-dimethylpyrimidin-2-yl)amino] benzoate
CID 14045751
(2,6-dichloroanilino) benzoate
CID 174870621
[(2-amino-6-chloro-3-pyridinyl)amino] benzoate
CID 163578062
(1,3-thiazol-2-ylamino) benzoate
CID 174937063
(2,6-dichloroanilino) benzoate;hydrochloride
CID 174870620
4-anilinooxycarbonylbenzoic acid
CID 154089254
(quinolin-4-ylamino) benzoate
CID 23468711
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
dibenzoyloxyboranyl benzoate
CID 139803166
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
CID 19766641
CID 19766641

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate?
The IUPAC name of [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate (CID 90935192) is [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate.
What is the SMILES notation for [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate?
The canonical SMILES for [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate is O=C(ONc1nc(NOC(=O)c2ccccc2)nc(NOC(=O)c2ccccc2)n1)c1ccccc1.
What is the InChIKey of [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate?
The InChIKey is SUTFYXSLMHWOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O6/c31-19(16-10-4-1-5-11-16)34-28-22-25-23(29-35-20(32)17-12-6-2-7-13-17)27-24(26-22)30-36-21(33)18-14-8-3-9-15-18/h1-15H,(H3,25,26,27,28,29,30).
What are the key properties of [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate?
[[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate has a molecular weight of 486.44 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis(benzoyloxyamino)-1,3,5-triazin-2-yl]amino] benzoate is sourced from PubChem (CID 90935192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).