2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine

C13H15BrN4S — CID 753957

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine
SMILESBrc1ccc(CN2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C13H15BrN4S/c14-12-3-2-11(19-12)10-17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-10H2
InChIKeyJNJVQOAEMFYDPW-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.62
Rot. Bonds3

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 753957) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine
PubChem CID753957
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine
SMILESBrc1ccc(CN2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C13H15BrN4S/c14-12-3-2-11(19-12)10-17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-10H2
InChIKeyJNJVQOAEMFYDPW-UHFFFAOYSA-N
XLogP2.62
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine (CID 753957) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine is Brc1ccc(CN2CCN(c3ncccn3)CC2)s1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is JNJVQOAEMFYDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c14-12-3-2-11(19-12)10-17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-10H2.
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 339.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 753957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).