5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C18H19N7O5 — CID 135964227

IUPAC5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(N)n(-c2nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)[nH]c(=O)n2)n1
InChIInChI=1S/C18H19N7O5/c1-18(2,3)11-7-12(19)25(24-11)16-21-15(22-17(30)23-16)20-10-5-8(13(26)27)4-9(6-10)14(28)29/h4-7H,19H2,1-3H3,(H,26,27)(H,28,29)(H2,20,21,22,23,30)
InChIKeyHOMFXQIEOMTRIE-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.37
Rot. Bonds5

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

5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 135964227) has the molecular formula C18H19N7O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID135964227
Molecular FormulaC18H19N7O5
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC Name5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(N)n(-c2nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)[nH]c(=O)n2)n1
InChIInChI=1S/C18H19N7O5/c1-18(2,3)11-7-12(19)25(24-11)16-21-15(22-17(30)23-16)20-10-5-8(13(26)27)4-9(6-10)14(28)29/h4-7H,19H2,1-3H3,(H,26,27)(H,28,29)(H2,20,21,22,23,30)
InChIKeyHOMFXQIEOMTRIE-UHFFFAOYSA-N
XLogP1.37
TPSA189.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 135964227) is 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is CC(C)(C)c1cc(N)n(-c2nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)[nH]c(=O)n2)n1.
What is the InChIKey of 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is HOMFXQIEOMTRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O5/c1-18(2,3)11-7-12(19)25(24-11)16-21-15(22-17(30)23-16)20-10-5-8(13(26)27)4-9(6-10)14(28)29/h4-7H,19H2,1-3H3,(H,26,27)(H,28,29)(H2,20,21,22,23,30).
What are the key properties of 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 413.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-amino-3-tert-butylpyrazol-1-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135964227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).