2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol

C28H39N5O — CID 142511138

IUPAC2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCC(C)(NCCO)CC3)C=CC2=N1
InChIInChI=1S/C28H39N5O/c1-20(2)21(3)17-24(29-5)25-18-26(22-7-6-8-22)33-19-23(9-10-27(33)31-25)32-14-11-28(4,12-15-32)30-13-16-34/h9-10,17-19,30,34H,1,6-8,11-16H2,2-5H3/b21-17+,29-24+
InChIKeyHMLNCIJWKJQILC-ZUWDYTPXSA-N
MW461.65 g/mol
LogP4.46
Rot. Bonds7

About 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol

2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol (PubChem CID 142511138) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol
PubChem CID142511138
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCC(C)(NCCO)CC3)C=CC2=N1
InChIInChI=1S/C28H39N5O/c1-20(2)21(3)17-24(29-5)25-18-26(22-7-6-8-22)33-19-23(9-10-27(33)31-25)32-14-11-28(4,12-15-32)30-13-16-34/h9-10,17-19,30,34H,1,6-8,11-16H2,2-5H3/b21-17+,29-24+
InChIKeyHMLNCIJWKJQILC-ZUWDYTPXSA-N
XLogP4.46
TPSA63.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol with MolForge

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Related Compounds

2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene
CID 142511137
2-[4-[2-(7-Azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl)-4-cyclobutylidene-9-methylpyrido[1,2-a]pyrimidin-7-yl]piperidin-1-yl]ethanol
CID 142511222
2,2-dimethylpropane;N'-ethenyl-N-[7-(2-hydroxyethyl)-2-methyl-1,8-dimethylidene-2,7-naphthyridin-3-yl]-3-methylbut-2-enimidamide;4-methylpiperidine
CID 144130514
(2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,4-trimethylpenta-2,4-dien-1-imine
CID 142511250

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol (CID 142511138) is 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCC(C)(NCCO)CC3)C=CC2=N1.
What is the InChIKey of 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol?
The InChIKey is HMLNCIJWKJQILC-ZUWDYTPXSA-N. The full InChI is InChI=1S/C28H39N5O/c1-20(2)21(3)17-24(29-5)25-18-26(22-7-6-8-22)33-19-23(9-10-27(33)31-25)32-14-11-28(4,12-15-32)30-13-16-34/h9-10,17-19,30,34H,1,6-8,11-16H2,2-5H3/b21-17+,29-24+.
What are the key properties of 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol?
2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol has a molecular weight of 461.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol is sourced from PubChem (CID 142511138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).