1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol

C18H16F6N8O2 — CID 135382788

IUPAC1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(O)c1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H16F6N8O2/c1-16(2,33)8-32(34)15-30-13(12-26-6-4-10(28-12)17(19,20)21)29-14(31-15)27-9-3-5-25-11(7-9)18(22,23)24/h3-7,33-34H,8H2,1-2H3,(H,25,27,29,30,31)
InChIKeyTWHKJQXAZIUPOW-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.47
Rot. Bonds6

About 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol

1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 135382788) has the molecular formula C18H16F6N8O2 and a molecular weight of 490.37 g/mol. Its IUPAC name is 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol
PubChem CID135382788
Molecular FormulaC18H16F6N8O2
Molecular Weight490.37 g/mol
Exact Mass490.13
IUPAC Name1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(O)c1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H16F6N8O2/c1-16(2,33)8-32(34)15-30-13(12-26-6-4-10(28-12)17(19,20)21)29-14(31-15)27-9-3-5-25-11(7-9)18(22,23)24/h3-7,33-34H,8H2,1-2H3,(H,25,27,29,30,31)
InChIKeyTWHKJQXAZIUPOW-UHFFFAOYSA-N
XLogP3.47
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol (CID 135382788) is 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol is CC(C)(O)CN(O)c1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2nccc(C(F)(F)F)n2)n1.
What is the InChIKey of 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is TWHKJQXAZIUPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N8O2/c1-16(2,33)8-32(34)15-30-13(12-26-6-4-10(28-12)17(19,20)21)29-14(31-15)27-9-3-5-25-11(7-9)18(22,23)24/h3-7,33-34H,8H2,1-2H3,(H,25,27,29,30,31).
What are the key properties of 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol?
1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 490.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 135382788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).