3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol

C8H9ClF3N3O — CID 82460872

IUPAC3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C8H9ClF3N3O/c9-7-14-5(8(10,11)12)4-6(15-7)13-2-1-3-16/h4,16H,1-3H2,(H,13,14,15)
InChIKeyDJXCJILCNQACNJ-UHFFFAOYSA-N
MW255.63 g/mol
LogP1.94
Rot. Bonds4

About 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol

3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 82460872) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID82460872
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC Name3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C8H9ClF3N3O/c9-7-14-5(8(10,11)12)4-6(15-7)13-2-1-3-16/h4,16H,1-3H2,(H,13,14,15)
InChIKeyDJXCJILCNQACNJ-UHFFFAOYSA-N
XLogP1.94
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-methyl-N-propylpyrimidin-4-amine
CID 11137831
3-[(4,6-Dimethylpyrimidin-2-yl)amino]propan-1-ol
CID 1646802
2-[(6-Methyl-2-propyl-4-pyrimidinyl)amino]ethanol
CID 6459535
3-((5-Chloro-6-(difluoromethyl)pyrimidin-4-yl)amino)propan-1-ol
CID 171390658
3-{[2-(Dimethylamino)-6-methylpyrimidin-4-yl]amino}-2,2-dimethylpropan-1-ol
CID 50951453
3-[[4-(Dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol
CID 71874713
1-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 119103479
N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 132450693
4-Cyclopropylamino-2-fluoro-6-trifluoromethylpyrimidine
CID 13883398
4-Cyclopropylamino-2-(3-methoxypropylamino)-6-trifluoromethylpyrimidine
CID 13883399
4-N-ethyl-2-N-(3-methoxypropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 13883404
2-N-ethyl-4-N-propan-2-yl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 13883405

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol (CID 82460872) is 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol is OCCCNc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is DJXCJILCNQACNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c9-7-14-5(8(10,11)12)4-6(15-7)13-2-1-3-16/h4,16H,1-3H2,(H,13,14,15).
What are the key properties of 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 255.63 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 82460872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).