2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol

C13H20BrN3OS — CID 172893574

IUPAC2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol
SMILESCSc1ncc(Br)c(N2CCC(C(C)(C)O)CC2)n1
InChIInChI=1S/C13H20BrN3OS/c1-13(2,18)9-4-6-17(7-5-9)11-10(14)8-15-12(16-11)19-3/h8-9,18H,4-7H2,1-3H3
InChIKeySLSNJLNFHCJBSX-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.95
Rot. Bonds3

About 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol

2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol (PubChem CID 172893574) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol
PubChem CID172893574
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC Name2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol
SMILESCSc1ncc(Br)c(N2CCC(C(C)(C)O)CC2)n1
InChIInChI=1S/C13H20BrN3OS/c1-13(2,18)9-4-6-17(7-5-9)11-10(14)8-15-12(16-11)19-3/h8-9,18H,4-7H2,1-3H3
InChIKeySLSNJLNFHCJBSX-UHFFFAOYSA-N
XLogP2.95
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol (CID 172893574) is 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol is CSc1ncc(Br)c(N2CCC(C(C)(C)O)CC2)n1.
What is the InChIKey of 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol?
The InChIKey is SLSNJLNFHCJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-13(2,18)9-4-6-17(7-5-9)11-10(14)8-15-12(16-11)19-3/h8-9,18H,4-7H2,1-3H3.
What are the key properties of 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol?
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol has a molecular weight of 346.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 172893574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).