4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol

C13H15N5O — CID 155811743

IUPAC4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol
SMILESC=CCc1cc(-c2nc(N)nc(N)n2)cc(C)c1O
InChIInChI=1S/C13H15N5O/c1-3-4-8-6-9(5-7(2)10(8)19)11-16-12(14)18-13(15)17-11/h3,5-6,19H,1,4H2,2H3,(H4,14,15,16,17,18)
InChIKeyIQTIUZUJSCSMPD-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.45
Rot. Bonds3

About 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol

4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol (PubChem CID 155811743) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol.

Molecular Properties

Compound Name4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol
PubChem CID155811743
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol
SMILESC=CCc1cc(-c2nc(N)nc(N)n2)cc(C)c1O
InChIInChI=1S/C13H15N5O/c1-3-4-8-6-9(5-7(2)10(8)19)11-16-12(14)18-13(15)17-11/h3,5-6,19H,1,4H2,2H3,(H4,14,15,16,17,18)
InChIKeyIQTIUZUJSCSMPD-UHFFFAOYSA-N
XLogP1.45
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol?
The IUPAC name of 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol (CID 155811743) is 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol.
What is the SMILES notation for 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol?
The canonical SMILES for 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol is C=CCc1cc(-c2nc(N)nc(N)n2)cc(C)c1O.
What is the InChIKey of 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol?
The InChIKey is IQTIUZUJSCSMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-3-4-8-6-9(5-7(2)10(8)19)11-16-12(14)18-13(15)17-11/h3,5-6,19H,1,4H2,2H3,(H4,14,15,16,17,18).
What are the key properties of 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol?
4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol has a molecular weight of 257.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol is sourced from PubChem (CID 155811743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).