(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

C36H55N5 — CID 142511027

IUPAC(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C26H35N5.C10H20/c1-6-19(2)20(3)16-23(27-4)24-17-25(21-8-7-9-21)31-18-22(10-11-26(31)28-24)30-14-12-29(5)13-15-30;1-5-7-8-10(4)9(3)6-2/h10-11,16-18H,2,6-9,12-15H2,1,3-5H3;8-9H,5-7H2,1-4H3/b20-16+,27-23+;10-8-
InChIKeyDHPSXGLREMUSEI-HAEXVLKVSA-N
MW557.87 g/mol
LogP8.44
Rot. Bonds9

About (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511027) has the molecular formula C36H55N5 and a molecular weight of 557.87 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511027
Molecular FormulaC36H55N5
Molecular Weight557.87 g/mol
Exact Mass557.45
IUPAC Name(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C26H35N5.C10H20/c1-6-19(2)20(3)16-23(27-4)24-17-25(21-8-7-9-21)31-18-22(10-11-26(31)28-24)30-14-12-29(5)13-15-30;1-5-7-8-10(4)9(3)6-2/h10-11,16-18H,2,6-9,12-15H2,1,3-5H3;8-9H,5-7H2,1-4H3/b20-16+,27-23+;10-8-
InChIKeyDHPSXGLREMUSEI-HAEXVLKVSA-N
XLogP8.44
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.87
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(4E)-7-[(3R)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-4-propylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511318
(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511335
(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,5-trimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene;ethane
CID 142510942
(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,5-trimethyl-4-methylidenehept-2-en-1-imine
CID 142510943
(E)-1-[4-cyclobutylidene-7-(4-cyclopropyl-3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510965
(E)-1-[4-cyclobutylidene-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510967
(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510973
2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne
CID 142510993
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylazetidin-3-amine;(Z)-3,4-dimethyloct-4-ene
CID 142510996
(E)-1-[4-cyclobutylidene-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511033
N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene
CID 142511069
4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
CID 142511076

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511027) is (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is DHPSXGLREMUSEI-HAEXVLKVSA-N. The full InChI is InChI=1S/C26H35N5.C10H20/c1-6-19(2)20(3)16-23(27-4)24-17-25(21-8-7-9-21)31-18-22(10-11-26(31)28-24)30-14-12-29(5)13-15-30;1-5-7-8-10(4)9(3)6-2/h10-11,16-18H,2,6-9,12-15H2,1,3-5H3;8-9H,5-7H2,1-4H3/b20-16+,27-23+;10-8-.
What are the key properties of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 557.87 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).