(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

C41H69N5 — CID 142510942

IUPAC(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
SMILESC=C(/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1)C(C)CC.CC.CC.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C27H37N5.C10H20.2C2H6/c1-6-19(2)21(4)20(3)16-24(28-5)25-17-26(22-8-7-9-22)32-18-23(10-11-27(32)30-25)31-14-12-29-13-15-31;1-5-7-8-10(4)9(3)6-2;2*1-2/h10-11,16-19,29H,4,6-9,12-15H2,1-3,5H3;8-9H,5-7H2,1-4H3;2*1-2H3/b20-16+,28-24+;10-8-;;
InChIKeyRLMSMVHHHLMCBK-IHGJNQHRSA-N
MW632.04 g/mol
LogP10.79
Rot. Bonds10

About (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

(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 (PubChem CID 142510942) has the molecular formula C41H69N5 and a molecular weight of 632.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142510942
Molecular FormulaC41H69N5
Molecular Weight632.04 g/mol
Exact Mass631.56
IUPAC Name(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
SMILESC=C(/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1)C(C)CC.CC.CC.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C27H37N5.C10H20.2C2H6/c1-6-19(2)21(4)20(3)16-24(28-5)25-17-26(22-8-7-9-22)32-18-23(10-11-27(32)30-25)31-14-12-29-13-15-31;1-5-7-8-10(4)9(3)6-2;2*1-2/h10-11,16-19,29H,4,6-9,12-15H2,1-3,5H3;8-9H,5-7H2,1-4H3;2*1-2H3/b20-16+,28-24+;10-8-;;
InChIKeyRLMSMVHHHLMCBK-IHGJNQHRSA-N
XLogP10.79
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.04
LogP ≤ 510.79
H-Bond Donors ≤ 51
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

(3Z,5Z)-N-[(2E,4E,6E)-7-fluoro-4,8-dimethyl-2-[(6E)-5-methylidene-6-[(E)-2-(6,7,8,9-tetrahydro-4H-pyrazino[1,2-a]pyrimidin-2-yl)but-2-enylidene]-2-pyridinyl]nona-2,4,6,8-tetraen-3-yl]hepta-3,5-dien-2-imine
CID 156403874
1-cyclobutyl-N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-5,6-dihydroquinazolin-5-yl]methyl]ethenamine
CID 132064841
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-ethylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene
CID 142510937
(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
(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
(2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511030
(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
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
(2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511148

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1)C(C)CC.CC.CC.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (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?
The InChIKey is RLMSMVHHHLMCBK-IHGJNQHRSA-N. The full InChI is InChI=1S/C27H37N5.C10H20.2C2H6/c1-6-19(2)21(4)20(3)16-24(28-5)25-17-26(22-8-7-9-22)32-18-23(10-11-27(32)30-25)31-14-12-29-13-15-31;1-5-7-8-10(4)9(3)6-2;2*1-2/h10-11,16-19,29H,4,6-9,12-15H2,1-3,5H3;8-9H,5-7H2,1-4H3;2*1-2H3/b20-16+,28-24+;10-8-;;.
What are the key properties of (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?
(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 has a molecular weight of 632.04 g/mol, XLogP of 10.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142510942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).