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

C28H29N5O3 — CID 160745694

IUPACN-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4cccc(O)c4)n3)c2CO)cc1
InChIInChI=1S/C28H29N5O3/c1-28(2,3)19-12-10-18(11-13-19)26(36)30-23-9-5-8-21(22(23)16-34)25-31-24(32-27(29)33-25)15-17-6-4-7-20(35)14-17/h4-14,34-35H,15-16H2,1-3H3,(H,30,36)(H2,29,31,32,33)
InChIKeyRWDXWVWKIUFUEA-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.46
Rot. Bonds6

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

N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (PubChem CID 160745694) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
PubChem CID160745694
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4cccc(O)c4)n3)c2CO)cc1
InChIInChI=1S/C28H29N5O3/c1-28(2,3)19-12-10-18(11-13-19)26(36)30-23-9-5-8-21(22(23)16-34)25-31-24(32-27(29)33-25)15-17-6-4-7-20(35)14-17/h4-14,34-35H,15-16H2,1-3H3,(H,30,36)(H2,29,31,32,33)
InChIKeyRWDXWVWKIUFUEA-UHFFFAOYSA-N
XLogP4.46
TPSA134.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 159618149
N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 162052550
N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 162066683
N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 159571710
N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 158819348
N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide
CID 159575760
2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one
CID 158637954
4-tert-butyl-N-[3-[6-[3-(hydroxymethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852272
N-(2-amino-4-chlorophenyl)-4-tert-butylbenzamide
CID 16777469
4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
CID 114298246
2-[2-[(3-hydroxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 115070018
4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide
CID 161399258

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (CID 160745694) is N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4cccc(O)c4)n3)c2CO)cc1.
What is the InChIKey of N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The InChIKey is RWDXWVWKIUFUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-28(2,3)19-12-10-18(11-13-19)26(36)30-23-9-5-8-21(22(23)16-34)25-31-24(32-27(29)33-25)15-17-6-4-7-20(35)14-17/h4-14,34-35H,15-16H2,1-3H3,(H,30,36)(H2,29,31,32,33).
What are the key properties of N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 483.57 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 160745694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).