2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol

C22H23N5O3 — CID 70574816

IUPAC2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol
SMILESC=CCN(c1nc(OC)nc(N(CC=C)c2ccccc2O)n1)c1ccccc1O
InChIInChI=1S/C22H23N5O3/c1-4-14-26(16-10-6-8-12-18(16)28)20-23-21(25-22(24-20)30-3)27(15-5-2)17-11-7-9-13-19(17)29/h4-13,28-29H,1-2,14-15H2,3H3
InChIKeyGJKSNEIISQFKJN-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.94
Rot. Bonds9

About 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol

2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol (PubChem CID 70574816) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol.

Molecular Properties

Compound Name2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol
PubChem CID70574816
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol
SMILESC=CCN(c1nc(OC)nc(N(CC=C)c2ccccc2O)n1)c1ccccc1O
InChIInChI=1S/C22H23N5O3/c1-4-14-26(16-10-6-8-12-18(16)28)20-23-21(25-22(24-20)30-3)27(15-5-2)17-11-7-9-13-19(17)29/h4-13,28-29H,1-2,14-15H2,3H3
InChIKeyGJKSNEIISQFKJN-UHFFFAOYSA-N
XLogP3.94
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol?
The IUPAC name of 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol (CID 70574816) is 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol.
What is the SMILES notation for 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol?
The canonical SMILES for 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol is C=CCN(c1nc(OC)nc(N(CC=C)c2ccccc2O)n1)c1ccccc1O.
What is the InChIKey of 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol?
The InChIKey is GJKSNEIISQFKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-4-14-26(16-10-6-8-12-18(16)28)20-23-21(25-22(24-20)30-3)27(15-5-2)17-11-7-9-13-19(17)29/h4-13,28-29H,1-2,14-15H2,3H3.
What are the key properties of 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol?
2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol has a molecular weight of 405.46 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxy-N-prop-2-enylanilino)-6-methoxy-1,3,5-triazin-2-yl]-prop-2-enylamino]phenol is sourced from PubChem (CID 70574816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).