5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

C15H20Br2N6 — CID 14726868

IUPAC5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESBrc1cnc(N2CCN(CCCCn3cc(Br)cn3)CC2)nc1
InChIInChI=1S/C15H20Br2N6/c16-13-9-18-15(19-10-13)22-7-5-21(6-8-22)3-1-2-4-23-12-14(17)11-20-23/h9-12H,1-8H2
InChIKeyTXMKYAVDDDPWFS-UHFFFAOYSA-N
MW444.18 g/mol
LogP2.80
Rot. Bonds6

About 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (PubChem CID 14726868) has the molecular formula C15H20Br2N6 and a molecular weight of 444.18 g/mol. Its IUPAC name is 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
PubChem CID14726868
Molecular FormulaC15H20Br2N6
Molecular Weight444.18 g/mol
Exact Mass442.01
IUPAC Name5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESBrc1cnc(N2CCN(CCCCn3cc(Br)cn3)CC2)nc1
InChIInChI=1S/C15H20Br2N6/c16-13-9-18-15(19-10-13)22-7-5-21(6-8-22)3-1-2-4-23-12-14(17)11-20-23/h9-12H,1-8H2
InChIKeyTXMKYAVDDDPWFS-UHFFFAOYSA-N
XLogP2.80
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (CID 14726868) is 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is Brc1cnc(N2CCN(CCCCn3cc(Br)cn3)CC2)nc1.
What is the InChIKey of 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The InChIKey is TXMKYAVDDDPWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2N6/c16-13-9-18-15(19-10-13)22-7-5-21(6-8-22)3-1-2-4-23-12-14(17)11-20-23/h9-12H,1-8H2.
What are the key properties of 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine has a molecular weight of 444.18 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 14726868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).