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

C9H16ClN5O — CID 154699815

IUPAC1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol
SMILESCC(O)Nc1nc(Cl)nc(NC(C)(C)C)n1
InChIInChI=1S/C9H16ClN5O/c1-5(16)11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5,16H,1-4H3,(H2,11,12,13,14,15)
InChIKeyNHBGKDZTEJYFPM-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.49
Rot. Bonds3

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

1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 154699815) has the molecular formula C9H16ClN5O and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID154699815
Molecular FormulaC9H16ClN5O
Molecular Weight245.71 g/mol
Exact Mass245.10
IUPAC Name1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol
SMILESCC(O)Nc1nc(Cl)nc(NC(C)(C)C)n1
InChIInChI=1S/C9H16ClN5O/c1-5(16)11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5,16H,1-4H3,(H2,11,12,13,14,15)
InChIKeyNHBGKDZTEJYFPM-UHFFFAOYSA-N
XLogP1.49
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol (CID 154699815) is 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol is CC(O)Nc1nc(Cl)nc(NC(C)(C)C)n1.
What is the InChIKey of 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is NHBGKDZTEJYFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN5O/c1-5(16)11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5,16H,1-4H3,(H2,11,12,13,14,15).
What are the key properties of 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol?
1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 245.71 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 154699815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).