5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C23H33N5O4 — CID 91323842

IUPAC5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(Cc1nc(N)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H33N5O4/c1-12(17(22(2,3)4)23(5,6)7)8-16-26-20(24)28-21(27-16)25-15-10-13(18(29)30)9-14(11-15)19(31)32/h9-12,17H,8H2,1-7H3,(H,29,30)(H,31,32)(H3,24,25,26,27,28)
InChIKeyWHMXJIFCAQQART-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.48
Rot. Bonds7

About 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 91323842) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID91323842
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(Cc1nc(N)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H33N5O4/c1-12(17(22(2,3)4)23(5,6)7)8-16-26-20(24)28-21(27-16)25-15-10-13(18(29)30)9-14(11-15)19(31)32/h9-12,17H,8H2,1-7H3,(H,29,30)(H,31,32)(H3,24,25,26,27,28)
InChIKeyWHMXJIFCAQQART-UHFFFAOYSA-N
XLogP4.48
TPSA151.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 91323842) is 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is CC(Cc1nc(N)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is WHMXJIFCAQQART-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-12(17(22(2,3)4)23(5,6)7)8-16-26-20(24)28-21(27-16)25-15-10-13(18(29)30)9-14(11-15)19(31)32/h9-12,17H,8H2,1-7H3,(H,29,30)(H,31,32)(H3,24,25,26,27,28).
What are the key properties of 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-6-(3-tert-butyl-2,4,4-trimethylpentyl)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91323842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).