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1118786-90-5 molecular structure
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(4,6-dimethoxypyrimidin-5-yl)methanamine

ChemBase ID: 69153
Molecular Formular: C7H11N3O2
Molecular Mass: 169.18114
Monoisotopic Mass: 169.08512661
SMILES and InChIs

SMILES:
c1nc(c(c(n1)OC)CN)OC
Canonical SMILES:
NCc1c(OC)ncnc1OC
InChI:
InChI=1S/C7H11N3O2/c1-11-6-5(3-8)7(12-2)10-4-9-6/h4H,3,8H2,1-2H3
InChIKey:
HWSNTMODDYZABZ-UHFFFAOYSA-N

Cite this record

CBID:69153 http://www.chembase.cn/molecule-69153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4,6-dimethoxypyrimidin-5-yl)methanamine
IUPAC Traditional name
(4,6-dimethoxypyrimidin-5-yl)methanamine
Synonyms
(4,6-dimethoxypyrimidin-5-yl)methylamine
4,6-Dimethoxypyrimidin-5-methylamine
CAS Number
1118786-90-5
MDL Number
MFCD11858183
PubChem SID
162034882
PubChem CID
39872353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 39872353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2025921  LogD (pH = 7.4) -0.5154109 
Log P 0.04907642  Molar Refractivity 44.7491 cm3
Polarizability 16.978111 Å3 Polar Surface Area 70.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.123 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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