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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Related Compounds

1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163345409
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 154583443
3-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]oxy-2,5-dimethylpyrazine
CID 163351280
5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine
CID 165435366
5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 171702205
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431697
N-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyridine-3-carboxamide
CID 175649792
8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 166602954
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993187
4-[[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603383
5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 171691431
5-bromo-4-fluoro-2-methylsulfanylpyrimidine
CID 167727810

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).