4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol

C15H15ClF3N3O — CID 172907298

IUPAC4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol
SMILESCc1cc(O)c(C(C)C)cc1Nc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C15H15ClF3N3O/c1-7(2)9-5-10(8(3)4-11(9)23)20-13-6-12(16)21-14(22-13)15(17,18)19/h4-7,23H,1-3H3,(H,20,21,22)
InChIKeyNDSZROBDSVGLJV-UHFFFAOYSA-N
MW345.75 g/mol
LogP5.03
Rot. Bonds3

About 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol

4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol (PubChem CID 172907298) has the molecular formula C15H15ClF3N3O and a molecular weight of 345.75 g/mol. Its IUPAC name is 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol
PubChem CID172907298
Molecular FormulaC15H15ClF3N3O
Molecular Weight345.75 g/mol
Exact Mass345.09
IUPAC Name4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol
SMILESCc1cc(O)c(C(C)C)cc1Nc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C15H15ClF3N3O/c1-7(2)9-5-10(8(3)4-11(9)23)20-13-6-12(16)21-14(22-13)15(17,18)19/h4-7,23H,1-3H3,(H,20,21,22)
InChIKeyNDSZROBDSVGLJV-UHFFFAOYSA-N
XLogP5.03
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.75
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol?
The IUPAC name of 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol (CID 172907298) is 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol?
The canonical SMILES for 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol is Cc1cc(O)c(C(C)C)cc1Nc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol?
The InChIKey is NDSZROBDSVGLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O/c1-7(2)9-5-10(8(3)4-11(9)23)20-13-6-12(16)21-14(22-13)15(17,18)19/h4-7,23H,1-3H3,(H,20,21,22).
What are the key properties of 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol?
4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol has a molecular weight of 345.75 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methyl-2-propan-2-ylphenol is sourced from PubChem (CID 172907298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).