N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

C27H28N6O3 — CID 71732115

IUPACN-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(O)cc4)n3)c2CO)cc1
InChIInChI=1S/C27H28N6O3/c1-27(2,3)17-9-7-16(8-10-17)24(36)30-22-6-4-5-20(21(22)15-34)23-31-25(28)33-26(32-23)29-18-11-13-19(35)14-12-18/h4-14,34-35H,15H2,1-3H3,(H,30,36)(H3,28,29,31,32,33)
InChIKeyLADYBHKGCBDBOJ-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.61
Rot. Bonds6

About N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (PubChem CID 71732115) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
PubChem CID71732115
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC NameN-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(O)cc4)n3)c2CO)cc1
InChIInChI=1S/C27H28N6O3/c1-27(2,3)17-9-7-16(8-10-17)24(36)30-22-6-4-5-20(21(22)15-34)23-31-25(28)33-26(32-23)29-18-11-13-19(35)14-12-18/h4-14,34-35H,15H2,1-3H3,(H,30,36)(H3,28,29,31,32,33)
InChIKeyLADYBHKGCBDBOJ-UHFFFAOYSA-N
XLogP4.61
TPSA146.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (CID 71732115) is N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(O)cc4)n3)c2CO)cc1.
What is the InChIKey of N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The InChIKey is LADYBHKGCBDBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-27(2,3)17-9-7-16(8-10-17)24(36)30-22-6-4-5-20(21(22)15-34)23-31-25(28)33-26(32-23)29-18-11-13-19(35)14-12-18/h4-14,34-35H,15H2,1-3H3,(H,30,36)(H3,28,29,31,32,33).
What are the key properties of N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 484.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 71732115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).