2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine

C20H30N6O3 — CID 139654546

IUPAC2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(N2CCN(CCCCOc3cnc(C)c(C)n3)CC2)n1
InChIInChI=1S/C20H30N6O3/c1-15-16(2)22-19(14-21-15)29-12-6-5-7-25-8-10-26(11-9-25)20-23-17(27-3)13-18(24-20)28-4/h13-14H,5-12H2,1-4H3
InChIKeyYDPOXGRNRTZOMM-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.88
Rot. Bonds9

About 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine

2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine (PubChem CID 139654546) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine
PubChem CID139654546
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(N2CCN(CCCCOc3cnc(C)c(C)n3)CC2)n1
InChIInChI=1S/C20H30N6O3/c1-15-16(2)22-19(14-21-15)29-12-6-5-7-25-8-10-26(11-9-25)20-23-17(27-3)13-18(24-20)28-4/h13-14H,5-12H2,1-4H3
InChIKeyYDPOXGRNRTZOMM-UHFFFAOYSA-N
XLogP1.88
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine?
The IUPAC name of 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine (CID 139654546) is 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine is COc1cc(OC)nc(N2CCN(CCCCOc3cnc(C)c(C)n3)CC2)n1.
What is the InChIKey of 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine?
The InChIKey is YDPOXGRNRTZOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-15-16(2)22-19(14-21-15)29-12-6-5-7-25-8-10-26(11-9-25)20-23-17(27-3)13-18(24-20)28-4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine?
2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine has a molecular weight of 402.50 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5,6-dimethylpyrazin-2-yl)oxybutyl]piperazin-1-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 139654546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).