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

C28H39N5O — CID 170021173

IUPAC2-[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
SMILESC=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(CCO)CC3)C=CC2=N1
InChIInChI=1S/C28H39N5O/c1-5-7-21(2)22(3)18-25(29-4)26-19-27(23-8-6-9-23)33-20-24(10-11-28(33)30-26)32-14-12-31(13-15-32)16-17-34/h10-11,18-20,34H,2,5-9,12-17H2,1,3-4H3/b22-18+,29-25+
InChIKeyCFIFFQHRHNHAEM-QVSCTJMBSA-N
MW461.65 g/mol
LogP4.42
Rot. Bonds8

About 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

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 (PubChem CID 170021173) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170021173
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name2-[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
SMILESC=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(CCO)CC3)C=CC2=N1
InChIInChI=1S/C28H39N5O/c1-5-7-21(2)22(3)18-25(29-4)26-19-27(23-8-6-9-23)33-20-24(10-11-28(33)30-26)32-14-12-31(13-15-32)16-17-34/h10-11,18-20,34H,2,5-9,12-17H2,1,3-4H3/b22-18+,29-25+
InChIKeyCFIFFQHRHNHAEM-QVSCTJMBSA-N
XLogP4.42
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(CCO)CC3)C=CC2=N1.
What is the InChIKey of 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?
The InChIKey is CFIFFQHRHNHAEM-QVSCTJMBSA-N. The full InChI is InChI=1S/C28H39N5O/c1-5-7-21(2)22(3)18-25(29-4)26-19-27(23-8-6-9-23)33-20-24(10-11-28(33)30-26)32-14-12-31(13-15-32)16-17-34/h10-11,18-20,34H,2,5-9,12-17H2,1,3-4H3/b22-18+,29-25+.
What are the key properties of 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?
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 has a molecular weight of 461.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170021173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).