2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine

C22H36N4 — CID 123920180

IUPAC2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine
SMILESCC1=CN2C(CC(C)C)=CC(C)CC=C(N3CCN(C)CC3)C2=NC1C
InChIInChI=1S/C22H36N4/c1-16(2)13-20-14-17(3)7-8-21(25-11-9-24(6)10-12-25)22-23-19(5)18(4)15-26(20)22/h8,14-17,19H,7,9-13H2,1-6H3
InChIKeyUTUHVMFSSCEVFU-UHFFFAOYSA-N
MW356.56 g/mol
LogP4.09
Rot. Bonds3

About 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine

2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine (PubChem CID 123920180) has the molecular formula C22H36N4 and a molecular weight of 356.56 g/mol. Its IUPAC name is 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine.

Molecular Properties

Compound Name2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine
PubChem CID123920180
Molecular FormulaC22H36N4
Molecular Weight356.56 g/mol
Exact Mass356.29
IUPAC Name2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine
SMILESCC1=CN2C(CC(C)C)=CC(C)CC=C(N3CCN(C)CC3)C2=NC1C
InChIInChI=1S/C22H36N4/c1-16(2)13-20-14-17(3)7-8-21(25-11-9-24(6)10-12-25)22-23-19(5)18(4)15-26(20)22/h8,14-17,19H,7,9-13H2,1-6H3
InChIKeyUTUHVMFSSCEVFU-UHFFFAOYSA-N
XLogP4.09
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine
CID 123899440
2-methyl-9-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-2H-pyrazino[1,2-a]pyrimidine
CID 163732294

Frequently Asked Questions

What is the IUPAC name of 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine?
The IUPAC name of 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine (CID 123920180) is 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine.
What is the SMILES notation for 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine?
The canonical SMILES for 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine is CC1=CN2C(CC(C)C)=CC(C)CC=C(N3CCN(C)CC3)C2=NC1C.
What is the InChIKey of 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine?
The InChIKey is UTUHVMFSSCEVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4/c1-16(2)13-20-14-17(3)7-8-21(25-11-9-24(6)10-12-25)22-23-19(5)18(4)15-26(20)22/h8,14-17,19H,7,9-13H2,1-6H3.
What are the key properties of 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine?
2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine has a molecular weight of 356.56 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine is sourced from PubChem (CID 123920180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).