2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol

C14H13F3N4O — CID 118905518

IUPAC2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol
SMILESOc1ccccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)9-7-18-13(21-12(9)19-8-5-6-8)20-10-3-1-2-4-11(10)22/h1-4,7-8,22H,5-6H2,(H2,18,19,20,21)
InChIKeyCOLGXIYXWMDAJV-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.52
Rot. Bonds4

About 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol

2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol (PubChem CID 118905518) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol
PubChem CID118905518
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol
SMILESOc1ccccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)9-7-18-13(21-12(9)19-8-5-6-8)20-10-3-1-2-4-11(10)22/h1-4,7-8,22H,5-6H2,(H2,18,19,20,21)
InChIKeyCOLGXIYXWMDAJV-UHFFFAOYSA-N
XLogP3.52
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol?
The IUPAC name of 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol (CID 118905518) is 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol is Oc1ccccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1.
What is the InChIKey of 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol?
The InChIKey is COLGXIYXWMDAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c15-14(16,17)9-7-18-13(21-12(9)19-8-5-6-8)20-10-3-1-2-4-11(10)22/h1-4,7-8,22H,5-6H2,(H2,18,19,20,21).
What are the key properties of 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol?
2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol has a molecular weight of 310.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 118905518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).