2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol

C13H16ClN5O — CID 830853

IUPAC2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol
SMILESCC(C)(C)Nc1nc(Cl)nc(Nc2ccccc2O)n1
InChIInChI=1S/C13H16ClN5O/c1-13(2,3)19-12-17-10(14)16-11(18-12)15-8-6-4-5-7-9(8)20/h4-7,20H,1-3H3,(H2,15,16,17,18,19)
InChIKeyHEXVATMENFKYAO-UHFFFAOYSA-N
MW293.76 g/mol
LogP3.18
Rot. Bonds3

About 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol

2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 830853) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol
PubChem CID830853
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol
SMILESCC(C)(C)Nc1nc(Cl)nc(Nc2ccccc2O)n1
InChIInChI=1S/C13H16ClN5O/c1-13(2,3)19-12-17-10(14)16-11(18-12)15-8-6-4-5-7-9(8)20/h4-7,20H,1-3H3,(H2,15,16,17,18,19)
InChIKeyHEXVATMENFKYAO-UHFFFAOYSA-N
XLogP3.18
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol (CID 830853) is 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol is CC(C)(C)Nc1nc(Cl)nc(Nc2ccccc2O)n1.
What is the InChIKey of 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is HEXVATMENFKYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-13(2,3)19-12-17-10(14)16-11(18-12)15-8-6-4-5-7-9(8)20/h4-7,20H,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol?
2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 293.76 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 830853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).