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

C27H37N5 — CID 142511265

IUPAC(E)-1-[4-cyclobutylidene-7-(4-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(N3CCN(C)CC3)C=CC2=N1
InChIInChI=1S/C27H37N5/c1-6-8-20(2)21(3)17-24(28-4)25-18-26(22-9-7-10-22)32-19-23(11-12-27(32)29-25)31-15-13-30(5)14-16-31/h11-12,17-19H,2,6-10,13-16H2,1,3-5H3/b21-17+,28-24+
InChIKeyGPGOZJKACUAKGT-MRGNUWOCSA-N
MW431.63 g/mol
LogP5.05
Rot. Bonds6

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

(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine (PubChem CID 142511265) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-(4-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-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine
PubChem CID142511265
Molecular FormulaC27H37N5
Molecular Weight431.63 g/mol
Exact Mass431.30
IUPAC Name(E)-1-[4-cyclobutylidene-7-(4-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(N3CCN(C)CC3)C=CC2=N1
InChIInChI=1S/C27H37N5/c1-6-8-20(2)21(3)17-24(28-4)25-18-26(22-9-7-10-22)32-19-23(11-12-27(32)29-25)31-15-13-30(5)14-16-31/h11-12,17-19H,2,6-10,13-16H2,1,3-5H3/b21-17+,28-24+
InChIKeyGPGOZJKACUAKGT-MRGNUWOCSA-N
XLogP5.05
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.63
LogP ≤ 55.05
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-cyclobutylidene-7-(4-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-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine (CID 142511265) is (E)-1-[4-cyclobutylidene-7-(4-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-(4-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-(4-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(N3CCN(C)CC3)C=CC2=N1.
What is the InChIKey of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine?
The InChIKey is GPGOZJKACUAKGT-MRGNUWOCSA-N. The full InChI is InChI=1S/C27H37N5/c1-6-8-20(2)21(3)17-24(28-4)25-18-26(22-9-7-10-22)32-19-23(11-12-27(32)29-25)31-15-13-30(5)14-16-31/h11-12,17-19H,2,6-10,13-16H2,1,3-5H3/b21-17+,28-24+.
What are the key properties of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine?
(E)-1-[4-cyclobutylidene-7-(4-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 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine is sourced from PubChem (CID 142511265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).