5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine

C15H18BrN5S — CID 171691431

IUPAC5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
SMILESCSc1ncc(Br)c(N2CCN(Cc3ccncc3)CC2)n1
InChIInChI=1S/C15H18BrN5S/c1-22-15-18-10-13(16)14(19-15)21-8-6-20(7-9-21)11-12-2-4-17-5-3-12/h2-5,10H,6-9,11H2,1H3
InChIKeyHBZQPOCAPLCKJP-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.68
Rot. Bonds4

About 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine

5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine (PubChem CID 171691431) has the molecular formula C15H18BrN5S and a molecular weight of 380.32 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
PubChem CID171691431
Molecular FormulaC15H18BrN5S
Molecular Weight380.32 g/mol
Exact Mass379.05
IUPAC Name5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
SMILESCSc1ncc(Br)c(N2CCN(Cc3ccncc3)CC2)n1
InChIInChI=1S/C15H18BrN5S/c1-22-15-18-10-13(16)14(19-15)21-8-6-20(7-9-21)11-12-2-4-17-5-3-12/h2-5,10H,6-9,11H2,1H3
InChIKeyHBZQPOCAPLCKJP-UHFFFAOYSA-N
XLogP2.68
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine (CID 171691431) is 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine is CSc1ncc(Br)c(N2CCN(Cc3ccncc3)CC2)n1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine?
The InChIKey is HBZQPOCAPLCKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5S/c1-22-15-18-10-13(16)14(19-15)21-8-6-20(7-9-21)11-12-2-4-17-5-3-12/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine?
5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine has a molecular weight of 380.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 171691431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).