4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile

C12H16BrN5 — CID 47205925

IUPAC4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H16BrN5/c13-11-9-15-12(16-10-11)18-7-5-17(6-8-18)4-2-1-3-14/h9-10H,1-2,4-8H2
InChIKeyPRVAOJVZIVHHCN-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.66
Rot. Bonds4

About 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile

4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile (PubChem CID 47205925) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile
PubChem CID47205925
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H16BrN5/c13-11-9-15-12(16-10-11)18-7-5-17(6-8-18)4-2-1-3-14/h9-10H,1-2,4-8H2
InChIKeyPRVAOJVZIVHHCN-UHFFFAOYSA-N
XLogP1.66
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile (CID 47205925) is 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile is N#CCCCN1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile?
The InChIKey is PRVAOJVZIVHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c13-11-9-15-12(16-10-11)18-7-5-17(6-8-18)4-2-1-3-14/h9-10H,1-2,4-8H2.
What are the key properties of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile?
4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile has a molecular weight of 310.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 47205925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).