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

C12H19F3N4OS — CID 106311656

IUPAC3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCNc1cc(NCCSCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4OS/c1-2-16-9-8-10(17-4-7-21-6-3-5-20)19-11(18-9)12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,17,18,19)
InChIKeyXCCFUAWGWHKWJN-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.45
Rot. Bonds9

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

3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311656) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311656
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCNc1cc(NCCSCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4OS/c1-2-16-9-8-10(17-4-7-21-6-3-5-20)19-11(18-9)12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,17,18,19)
InChIKeyXCCFUAWGWHKWJN-UHFFFAOYSA-N
XLogP2.45
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311656) is 3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CCNc1cc(NCCSCCCO)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is XCCFUAWGWHKWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-2-16-9-8-10(17-4-7-21-6-3-5-20)19-11(18-9)12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 324.37 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).