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302326-01-8 molecular structure
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2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

ChemBase ID: 85337
Molecular Formular: C13H13N3O3
Molecular Mass: 259.26062
Monoisotopic Mass: 259.09569129
SMILES and InChIs

SMILES:
n1c2ccccn2c(=O)c(c1N1CCOCC1)C=O
Canonical SMILES:
O=Cc1c(nc2n(c1=O)cccc2)N1CCOCC1
InChI:
InChI=1S/C13H13N3O3/c17-9-10-12(15-5-7-19-8-6-15)14-11-3-1-2-4-16(11)13(10)18/h1-4,9H,5-8H2
InChIKey:
NWYVTRPHYSYEFE-UHFFFAOYSA-N

Cite this record

CBID:85337 http://www.chembase.cn/molecule-85337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
IUPAC Traditional name
2-(morpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
Synonyms
2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxaldehyde
2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
2-morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
CAS Number
302326-01-8
MDL Number
MFCD01550878
PubChem SID
162072453
PubChem CID
702108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 702108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.062598206  LogD (pH = 7.4) 0.062621355 
Log P 0.062621646  Molar Refractivity 80.1578 cm3
Polarizability 25.654623 Å3 Polar Surface Area 62.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.15 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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