(2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine

C23H29N5 — CID 142511299

IUPAC(2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine
SMILESC=C/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1
InChIInChI=1S/C23H29N5/c1-4-17(2)14-20(24-3)21-15-22(18-6-5-7-18)28-16-19(8-9-23(28)26-21)27-12-10-25-11-13-27/h4,8-9,14-16,25H,1,5-7,10-13H2,2-3H3/b17-14+,24-20+
InChIKeyVBEQVXKQRGPRLM-XTOCZSHISA-N
MW375.52 g/mol
LogP3.54
Rot. Bonds4

About (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine

(2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine (PubChem CID 142511299) has the molecular formula C23H29N5 and a molecular weight of 375.52 g/mol. Its IUPAC name is (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine
PubChem CID142511299
Molecular FormulaC23H29N5
Molecular Weight375.52 g/mol
Exact Mass375.24
IUPAC Name(2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine
SMILESC=C/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1
InChIInChI=1S/C23H29N5/c1-4-17(2)14-20(24-3)21-15-22(18-6-5-7-18)28-16-19(8-9-23(28)26-21)27-12-10-25-11-13-27/h4,8-9,14-16,25H,1,5-7,10-13H2,2-3H3/b17-14+,24-20+
InChIKeyVBEQVXKQRGPRLM-XTOCZSHISA-N
XLogP3.54
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.54
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'}

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Related Compounds

(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-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 170021265
5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
CID 156887386
8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123332255
(E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one
CID 135158890
2-[(Z)-1-(4-methylimidazol-1-yl)prop-1-enyl]phosphanyl-5-piperazin-1-yl-2H-pyridine-1-carbaldehyde
CID 145199985
N-(6-ethenyl-4-methyl-2-piperazin-1-yl-4H-quinazolin-3-yl)propan-2-imine
CID 88906184
2-(5-fluoro-3-pyridinyl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine
CID 166059157
(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
CID 156887871
(2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid
CID 143631229
5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
1-(5-ethenyl-3-pyridinyl)piperazine
CID 150234199

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine?
The IUPAC name of (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine (CID 142511299) is (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine?
The canonical SMILES for (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine is C=C/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1.
What is the InChIKey of (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine?
The InChIKey is VBEQVXKQRGPRLM-XTOCZSHISA-N. The full InChI is InChI=1S/C23H29N5/c1-4-17(2)14-20(24-3)21-15-22(18-6-5-7-18)28-16-19(8-9-23(28)26-21)27-12-10-25-11-13-27/h4,8-9,14-16,25H,1,5-7,10-13H2,2-3H3/b17-14+,24-20+.
What are the key properties of (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine?
(2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine has a molecular weight of 375.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine is sourced from PubChem (CID 142511299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).