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

C26H35N5 — CID 170020149

IUPAC(E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-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(=C2CC2)N2C=C(N3CCN(CC)CC3)C=CC2=N1
InChIInChI=1S/C26H35N5/c1-6-19(3)20(4)16-23(27-5)24-17-25(21-8-9-21)31-18-22(10-11-26(31)28-24)30-14-12-29(7-2)13-15-30/h10-11,16-18H,3,6-9,12-15H2,1-2,4-5H3/b20-16+,27-23+
InChIKeyXOSXLYWRMGUXKT-BYFYCWJZSA-N
MW417.60 g/mol
LogP4.66
Rot. Bonds6

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

(E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine (PubChem CID 170020149) has the molecular formula C26H35N5 and a molecular weight of 417.60 g/mol. Its IUPAC name is (E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-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-cyclopropylidene-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
PubChem CID170020149
Molecular FormulaC26H35N5
Molecular Weight417.60 g/mol
Exact Mass417.29
IUPAC Name(E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-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(=C2CC2)N2C=C(N3CCN(CC)CC3)C=CC2=N1
InChIInChI=1S/C26H35N5/c1-6-19(3)20(4)16-23(27-5)24-17-25(21-8-9-21)31-18-22(10-11-26(31)28-24)30-14-12-29(7-2)13-15-30/h10-11,16-18H,3,6-9,12-15H2,1-2,4-5H3/b20-16+,27-23+
InChIKeyXOSXLYWRMGUXKT-BYFYCWJZSA-N
XLogP4.66
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-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-cyclopropylidene-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine (CID 170020149) is (E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-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-cyclopropylidene-7-(4-ethylpiperazin-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-cyclopropylidene-7-(4-ethylpiperazin-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(=C2CC2)N2C=C(N3CCN(CC)CC3)C=CC2=N1.
What is the InChIKey of (E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?
The InChIKey is XOSXLYWRMGUXKT-BYFYCWJZSA-N. The full InChI is InChI=1S/C26H35N5/c1-6-19(3)20(4)16-23(27-5)24-17-25(21-8-9-21)31-18-22(10-11-26(31)28-24)30-14-12-29(7-2)13-15-30/h10-11,16-18H,3,6-9,12-15H2,1-2,4-5H3/b20-16+,27-23+.
What are the key properties of (E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?
(E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine has a molecular weight of 417.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine is sourced from PubChem (CID 170020149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).