(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

C27H37N5 — CID 142510968

IUPAC(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
SMILESC=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNC(C)C3)C=CC2=N1
InChIInChI=1S/C27H37N5/c1-6-8-19(2)20(3)15-24(28-5)25-16-26(22-9-7-10-22)32-18-23(11-12-27(32)30-25)31-14-13-29-21(4)17-31/h11-12,15-16,18,21,29H,2,6-10,13-14,17H2,1,3-5H3/b20-15+,28-24+
InChIKeyJBTSTQWEGQKAIS-XINRQAASSA-N
MW431.63 g/mol
LogP5.10
Rot. Bonds6

About (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

(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 (PubChem CID 142510968) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142510968
Molecular FormulaC27H37N5
Molecular Weight431.63 g/mol
Exact Mass431.30
IUPAC Name(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
SMILESC=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNC(C)C3)C=CC2=N1
InChIInChI=1S/C27H37N5/c1-6-8-19(2)20(3)15-24(28-5)25-16-26(22-9-7-10-22)32-18-23(11-12-27(32)30-25)31-14-13-29-21(4)17-31/h11-12,15-16,18,21,29H,2,6-10,13-14,17H2,1,3-5H3/b20-15+,28-24+
InChIKeyJBTSTQWEGQKAIS-XINRQAASSA-N
XLogP5.10
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
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-cyclobutylidene-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 142510968) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNC(C)C3)C=CC2=N1.
What is the InChIKey of (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?
The InChIKey is JBTSTQWEGQKAIS-XINRQAASSA-N. The full InChI is InChI=1S/C27H37N5/c1-6-8-19(2)20(3)15-24(28-5)25-16-26(22-9-7-10-22)32-18-23(11-12-27(32)30-25)31-14-13-29-21(4)17-31/h11-12,15-16,18,21,29H,2,6-10,13-14,17H2,1,3-5H3/b20-15+,28-24+.
What are the key properties of (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?
(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 has a molecular weight of 431.63 g/mol, XLogP of 5.10, 6 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-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine is sourced from PubChem (CID 142510968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).