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

C8H10F3N3OS — CID 114566875

IUPAC3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESNc1nc(SCCCO)cc(C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)5-4-6(14-7(12)13-5)16-3-1-2-15/h4,15H,1-3H2,(H2,12,13,14)
InChIKeyRTOROLVNUZDQMI-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.55
Rot. Bonds4

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

3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 114566875) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID114566875
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESNc1nc(SCCCO)cc(C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)5-4-6(14-7(12)13-5)16-3-1-2-15/h4,15H,1-3H2,(H2,12,13,14)
InChIKeyRTOROLVNUZDQMI-UHFFFAOYSA-N
XLogP1.55
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566736
methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 114566747
3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-cyclobutylamino]propan-1-ol
CID 102875611
[4-propylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 114567865
2-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 114564895
4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566720
4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566656
4-(1H-imidazol-2-ylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 107785018
4-chloro-6-(trifluoromethyl)pyrimidin-2-amine
CID 13086907
ethanol;4-ethoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 67833415
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 106928592
2-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-cyclobutylamino]ethanol
CID 102875779

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol (CID 114566875) is 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol is Nc1nc(SCCCO)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is RTOROLVNUZDQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c9-8(10,11)5-4-6(14-7(12)13-5)16-3-1-2-15/h4,15H,1-3H2,(H2,12,13,14).
What are the key properties of 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 253.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 114566875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).