N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide

C24H18N6O9 — CID 164848329

IUPACN-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide
SMILESO=C(Nc1nc(NC(=O)c2cccc(O)c2O)nc(NC(=O)c2cccc(O)c2O)n1)c1cccc(O)c1O
InChIInChI=1S/C24H18N6O9/c31-13-7-1-4-10(16(13)34)19(37)25-22-28-23(26-20(38)11-5-2-8-14(32)17(11)35)30-24(29-22)27-21(39)12-6-3-9-15(33)18(12)36/h1-9,31-36H,(H3,25,26,27,28,29,30,37,38,39)
InChIKeySSYSCEMLVBWUET-UHFFFAOYSA-N
MW534.44 g/mol
LogP1.86
Rot. Bonds6

About N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide

N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide (PubChem CID 164848329) has the molecular formula C24H18N6O9 and a molecular weight of 534.44 g/mol. Its IUPAC name is N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide
PubChem CID164848329
Molecular FormulaC24H18N6O9
Molecular Weight534.44 g/mol
Exact Mass534.11
IUPAC NameN-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide
SMILESO=C(Nc1nc(NC(=O)c2cccc(O)c2O)nc(NC(=O)c2cccc(O)c2O)n1)c1cccc(O)c1O
InChIInChI=1S/C24H18N6O9/c31-13-7-1-4-10(16(13)34)19(37)25-22-28-23(26-20(38)11-5-2-8-14(32)17(11)35)30-24(29-22)27-21(39)12-6-3-9-15(33)18(12)36/h1-9,31-36H,(H3,25,26,27,28,29,30,37,38,39)
InChIKeySSYSCEMLVBWUET-UHFFFAOYSA-N
XLogP1.86
TPSA247.35 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 51.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-6-methyl-2-pyridinyl)-2,3-dihydroxybenzamide
CID 114343707
N-(3,5-dibromopyrazin-2-yl)-2,3-dihydroxybenzamide
CID 136996675
N-[4-(aminomethyl)phenyl]-2,3-dihydroxybenzamide
CID 114343071
N-(5-bromopyrazin-2-yl)-2,3-dihydroxybenzamide
CID 137001059
N-(2,3-difluorophenyl)-2,3-dihydroxybenzamide
CID 114344008
2,3-dihydroxy-N-(2,4,6-tribromophenyl)benzamide
CID 114343907
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2,3-dihydroxybenzamide
CID 114344083
N-(2,5-dimethylpyrazol-3-yl)-2,3-dihydroxybenzamide
CID 114343847
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
N-(1-ethylpyrazol-3-yl)-2,3-dihydroxybenzamide
CID 114251339
N-(4,6-dimethylpyrimidin-2-yl)naphthalene-1-carboxamide
CID 966576
N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide
CID 114345303

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide (CID 164848329) is N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide is O=C(Nc1nc(NC(=O)c2cccc(O)c2O)nc(NC(=O)c2cccc(O)c2O)n1)c1cccc(O)c1O.
What is the InChIKey of N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide?
The InChIKey is SSYSCEMLVBWUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O9/c31-13-7-1-4-10(16(13)34)19(37)25-22-28-23(26-20(38)11-5-2-8-14(32)17(11)35)30-24(29-22)27-21(39)12-6-3-9-15(33)18(12)36/h1-9,31-36H,(H3,25,26,27,28,29,30,37,38,39).
What are the key properties of N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide?
N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide has a molecular weight of 534.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis[(2,3-dihydroxybenzoyl)amino]-1,3,5-triazin-2-yl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 164848329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).