5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine

C16H20BrN5OS — CID 165435366

IUPAC5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1ncc(Br)c(N2CCC(COc3nccnc3C)CC2)n1
InChIInChI=1S/C16H20BrN5OS/c1-11-15(19-6-5-18-11)23-10-12-3-7-22(8-4-12)14-13(17)9-20-16(21-14)24-2/h5-6,9,12H,3-4,7-8,10H2,1-2H3
InChIKeyGEWPVFYSIRYDLU-UHFFFAOYSA-N
MW410.34 g/mol
LogP3.35
Rot. Bonds5

About 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine

5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 165435366) has the molecular formula C16H20BrN5OS and a molecular weight of 410.34 g/mol. Its IUPAC name is 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID165435366
Molecular FormulaC16H20BrN5OS
Molecular Weight410.34 g/mol
Exact Mass409.06
IUPAC Name5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1ncc(Br)c(N2CCC(COc3nccnc3C)CC2)n1
InChIInChI=1S/C16H20BrN5OS/c1-11-15(19-6-5-18-11)23-10-12-3-7-22(8-4-12)14-13(17)9-20-16(21-14)24-2/h5-6,9,12H,3-4,7-8,10H2,1-2H3
InChIKeyGEWPVFYSIRYDLU-UHFFFAOYSA-N
XLogP3.35
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine (CID 165435366) is 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine is CSc1ncc(Br)c(N2CCC(COc3nccnc3C)CC2)n1.
What is the InChIKey of 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is GEWPVFYSIRYDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5OS/c1-11-15(19-6-5-18-11)23-10-12-3-7-22(8-4-12)14-13(17)9-20-16(21-14)24-2/h5-6,9,12H,3-4,7-8,10H2,1-2H3.
What are the key properties of 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine?
5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine has a molecular weight of 410.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 165435366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).