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

C10H15F3N4OS — CID 106311801

IUPAC3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESNc1cc(NCCSCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C10H15F3N4OS/c11-10(12,13)9-16-7(14)6-8(17-9)15-2-5-19-4-1-3-18/h6,18H,1-5H2,(H3,14,15,16,17)
InChIKeySTHNNXJDGUCQHH-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.61
Rot. Bonds7

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

3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311801) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311801
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESNc1cc(NCCSCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C10H15F3N4OS/c11-10(12,13)9-16-7(14)6-8(17-9)15-2-5-19-4-1-3-18/h6,18H,1-5H2,(H3,14,15,16,17)
InChIKeySTHNNXJDGUCQHH-UHFFFAOYSA-N
XLogP1.61
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.61
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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Related Compounds

2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethanol
CID 106770327
2-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethoxy]ethanol
CID 106771755
3-[2-[[6-amino-2-(methoxymethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 104696769
3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311691
2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1,3-diol
CID 106772304
3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 114172004
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol
CID 106179444
3-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311435
4-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846872
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846982
N-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 106770814
3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311792

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311801) is 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is Nc1cc(NCCSCCCO)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is STHNNXJDGUCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c11-10(12,13)9-16-7(14)6-8(17-9)15-2-5-19-4-1-3-18/h6,18H,1-5H2,(H3,14,15,16,17).
What are the key properties of 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 296.32 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).