3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

C13H22BrN3OS — CID 114172004

IUPAC3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCC(C)(C)c1nc(Br)cc(NCCSCCCO)n1
InChIInChI=1S/C13H22BrN3OS/c1-13(2,3)12-16-10(14)9-11(17-12)15-5-8-19-7-4-6-18/h9,18H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyWWAJDRNEKHDZKK-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.06
Rot. Bonds7

About 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 114172004) has the molecular formula C13H22BrN3OS and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID114172004
Molecular FormulaC13H22BrN3OS
Molecular Weight348.31 g/mol
Exact Mass347.07
IUPAC Name3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCC(C)(C)c1nc(Br)cc(NCCSCCCO)n1
InChIInChI=1S/C13H22BrN3OS/c1-13(2,3)12-16-10(14)9-11(17-12)15-5-8-19-7-4-6-18/h9,18H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyWWAJDRNEKHDZKK-UHFFFAOYSA-N
XLogP3.06
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.06
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

6-bromo-2-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
CID 106432146
3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311801
3-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311435
3-[(2,6-ditert-butylpyrimidin-4-yl)amino]propan-1-ol
CID 133381809
3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311792
3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311324
4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol
CID 106842915
3-[2-[(6-fluoro-2-pyridinyl)amino]ethylsulfanyl]propan-1-ol
CID 103702970
3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
CID 103824456
3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311652
3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311799
3-[2-[[6-amino-2-(methoxymethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 104696769

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 114172004) is 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is CC(C)(C)c1nc(Br)cc(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is WWAJDRNEKHDZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3OS/c1-13(2,3)12-16-10(14)9-11(17-12)15-5-8-19-7-4-6-18/h9,18H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 348.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 114172004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).