3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol

C8H6F3N3O — CID 169485542

IUPAC3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
SMILESNc1ncc(C#CCO)c(C(F)(F)F)n1
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)6-5(2-1-3-15)4-13-7(12)14-6/h4,15H,3H2,(H2,12,13,14)
InChIKeyXWARRETVPAZOJT-UHFFFAOYSA-N
MW217.15 g/mol
LogP0.42
Rot. Bonds

About 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol

3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol (PubChem CID 169485542) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
PubChem CID169485542
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
SMILESNc1ncc(C#CCO)c(C(F)(F)F)n1
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)6-5(2-1-3-15)4-13-7(12)14-6/h4,15H,3H2,(H2,12,13,14)
InChIKeyXWARRETVPAZOJT-UHFFFAOYSA-N
XLogP0.42
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5,6-diaminopyrazin-2-yl)prop-2-yn-1-ol
CID 169484738
3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]propan-1-ol
CID 10704193
3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-ol
CID 169485449
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 71463633
1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol
CID 171873020
3-(2-amino-5-chloro-3-pyridinyl)prop-2-yn-1-ol
CID 169484741
CID 162575863
CID 162575863
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-ol
CID 102708599
3-(2-aminopyrimidin-4-yl)prop-2-yn-1-ol
CID 169484687
4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171881977
2-amino-4-(2-hydroxypropan-2-yl)pyrimidine-5-carbonitrile
CID 166150407
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-ol
CID 169485289

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol (CID 169485542) is 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol is Nc1ncc(C#CCO)c(C(F)(F)F)n1.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol?
The InChIKey is XWARRETVPAZOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c9-8(10,11)6-5(2-1-3-15)4-13-7(12)14-6/h4,15H,3H2,(H2,12,13,14).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol?
3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol has a molecular weight of 217.15 g/mol, XLogP of 0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol is sourced from PubChem (CID 169485542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).