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

C11H16F3N3OS — CID 106775245

IUPAC3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCCCNc1cc(SCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3OS/c1-2-4-15-8-7-9(19-6-3-5-18)17-10(16-8)11(12,13)14/h7,18H,2-6H2,1H3,(H,15,16,17)
InChIKeyPCIRSHXQQVGTDP-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.79
Rot. Bonds7

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

3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 106775245) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID106775245
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCCCNc1cc(SCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3OS/c1-2-4-15-8-7-9(19-6-3-5-18)17-10(16-8)11(12,13)14/h7,18H,2-6H2,1H3,(H,15,16,17)
InChIKeyPCIRSHXQQVGTDP-UHFFFAOYSA-N
XLogP2.79
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.79
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

1,1,1-Trifluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-2-ol
CID 105647170
1,1-Difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-2-ol
CID 105647753
1,1,1-Trifluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-2-ol
CID 105649536
3-[[6-(Ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol
CID 105649633
3-[(6-Amino-2-methylsulfanylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 105649661
1,1,1-Trifluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-2-ol
CID 105649666
1,1-Difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-2-ol
CID 105649724
3-[[6-(Ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]-1,1-difluoropropan-2-ol
CID 105649837
3-[(6-Amino-2-methylsulfanylpyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol
CID 105649867
1,1-Difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-2-ol
CID 105649873
N-[2-(2,2-difluoroethoxy)ethyl]-6-methylsulfanylpyrimidin-4-amine
CID 105913026
3-[[6-(Ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163400

Frequently Asked Questions

What is the IUPAC name of 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol (CID 106775245) is 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol is CCCNc1cc(SCCCO)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is PCIRSHXQQVGTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c1-2-4-15-8-7-9(19-6-3-5-18)17-10(16-8)11(12,13)14/h7,18H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 295.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 106775245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).