2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C24H28N4O — CID 163301226

IUPAC2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C1\C=CC(c2cc(=O)n3cc(C4CCN(CC)CC4)cc(C)c3n2)=C\C1=C\C
InChIInChI=1S/C24H28N4O/c1-4-17-13-19(6-7-21(17)25)22-14-23(29)28-15-20(12-16(3)24(28)26-22)18-8-10-27(5-2)11-9-18/h4,6-7,12-15,18,25H,5,8-11H2,1-3H3/b17-4-,25-21+
InChIKeyLPAWJEXCSSKKOC-FGVZRUIWSA-N
MW388.52 g/mol
LogP4.12
Rot. Bonds3

About 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 163301226) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID163301226
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C1\C=CC(c2cc(=O)n3cc(C4CCN(CC)CC4)cc(C)c3n2)=C\C1=C\C
InChIInChI=1S/C24H28N4O/c1-4-17-13-19(6-7-21(17)25)22-14-23(29)28-15-20(12-16(3)24(28)26-22)18-8-10-27(5-2)11-9-18/h4,6-7,12-15,18,25H,5,8-11H2,1-3H3/b17-4-,25-21+
InChIKeyLPAWJEXCSSKKOC-FGVZRUIWSA-N
XLogP4.12
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

7-(1-ethylpiperidin-4-yl)-9-methyl-2-(2-methylisoindol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 165024726
2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 142510985
2-(2,7-dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)-9-methylpyrazino[1,2-a]pyrimidin-4-one
CID 137374035
7-(1-ethylpiperidin-4-yl)-9-methyl-2-(2-methylindazol-5-yl)pyrazino[1,2-a]pyrimidin-4-one
CID 137374063
7-(1-ethylpiperidin-4-yl)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-9-methylpyrazino[1,2-a]pyrimidin-4-one
CID 137374129
7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-ethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-(1-ethylpiperidin-4-yl)-9-methyl-2-(1-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-[1-(2-hydroxyethyl)piperidin-4-yl]-9-methyl-2-(1-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 158480633
2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 142511319
7-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-2-(4-methoxy-3-methylphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 144885326
1-ethyl-4-(3-iodo-4-methylphenyl)piperidine
CID 146412491
1-(6-cyclopropyl-8-methylimidazo[1,2-a]pyridin-2-yl)-N-methylmethanamine
CID 175623441
7-(1-cyclobutylpiperidin-4-yl)-9-methyl-2-(2-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;7-[1-(2-hydroxyethyl)piperidin-4-yl]-9-methyl-2-(2-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 159404900
2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-methyl-6-methylidene-3-pyridinyl]-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 142511172

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 163301226) is 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one is [H]/N=C1\C=CC(c2cc(=O)n3cc(C4CCN(CC)CC4)cc(C)c3n2)=C\C1=C\C.
What is the InChIKey of 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LPAWJEXCSSKKOC-FGVZRUIWSA-N. The full InChI is InChI=1S/C24H28N4O/c1-4-17-13-19(6-7-21(17)25)22-14-23(29)28-15-20(12-16(3)24(28)26-22)18-8-10-27(5-2)11-9-18/h4,6-7,12-15,18,25H,5,8-11H2,1-3H3/b17-4-,25-21+.
What are the key properties of 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 388.52 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 163301226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).