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

C12H19F3N4OS — CID 111104935

IUPAC3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCN(C)c1cc(C(F)(F)F)nc(NCCSCCCO)n1
InChIInChI=1S/C12H19F3N4OS/c1-19(2)10-8-9(12(13,14)15)17-11(18-10)16-4-7-21-6-3-5-20/h8,20H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyCMTHBVOUPZEQTD-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.09
Rot. Bonds8

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

3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 111104935) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID111104935
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCN(C)c1cc(C(F)(F)F)nc(NCCSCCCO)n1
InChIInChI=1S/C12H19F3N4OS/c1-19(2)10-8-9(12(13,14)15)17-11(18-10)16-4-7-21-6-3-5-20/h8,20H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyCMTHBVOUPZEQTD-UHFFFAOYSA-N
XLogP2.09
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol (CID 111104935) is 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol is CN(C)c1cc(C(F)(F)F)nc(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is CMTHBVOUPZEQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-19(2)10-8-9(12(13,14)15)17-11(18-10)16-4-7-21-6-3-5-20/h8,20H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 324.37 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 111104935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).