(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine

C28H37N5O — CID 142511238

IUPAC(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4COC4)CC3)C=CC2=N1
InChIInChI=1S/C28H37N5O/c1-5-20(2)21(3)15-25(29-4)26-16-27(22-7-6-8-22)33-17-23(9-10-28(33)30-26)31-11-13-32(14-12-31)24-18-34-19-24/h9-10,15-17,24H,2,5-8,11-14,18-19H2,1,3-4H3/b21-15+,29-25+
InChIKeyXRERWTLIWSFTHN-XPTAHJBUSA-N
MW459.64 g/mol
LogP4.43
Rot. Bonds6

About (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine

(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine (PubChem CID 142511238) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
PubChem CID142511238
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4COC4)CC3)C=CC2=N1
InChIInChI=1S/C28H37N5O/c1-5-20(2)21(3)15-25(29-4)26-16-27(22-7-6-8-22)33-17-23(9-10-28(33)30-26)31-11-13-32(14-12-31)24-18-34-19-24/h9-10,15-17,24H,2,5-8,11-14,18-19H2,1,3-4H3/b21-15+,29-25+
InChIKeyXRERWTLIWSFTHN-XPTAHJBUSA-N
XLogP4.43
TPSA43.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine with MolForge

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Related Compounds

(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-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 142511237
2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene
CID 142511442
2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
CID 170021173
2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol
CID 142510945
(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
CID 142510974
(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
CID 142511028
2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
CID 142511088
2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
CID 142511443

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?
The IUPAC name of (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine (CID 142511238) is (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine.
What is the SMILES notation for (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?
The canonical SMILES for (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4COC4)CC3)C=CC2=N1.
What is the InChIKey of (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?
The InChIKey is XRERWTLIWSFTHN-XPTAHJBUSA-N. The full InChI is InChI=1S/C28H37N5O/c1-5-20(2)21(3)15-25(29-4)26-16-27(22-7-6-8-22)33-17-23(9-10-28(33)30-26)31-11-13-32(14-12-31)24-18-34-19-24/h9-10,15-17,24H,2,5-8,11-14,18-19H2,1,3-4H3/b21-15+,29-25+.
What are the key properties of (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?
(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine has a molecular weight of 459.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine is sourced from PubChem (CID 142511238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).