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944904-68-1 molecular structure
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ethyl 2-(aminomethyl)-4-methylpyrimidine-5-carboxylate

ChemBase ID: 803824
Molecular Formular: C9H13N3O2
Molecular Mass: 195.21842
Monoisotopic Mass: 195.10077667
SMILES and InChIs

SMILES:
c1(c(nc(nc1)CN)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc(nc1C)CN
InChI:
InChI=1S/C9H13N3O2/c1-3-14-9(13)7-5-11-8(4-10)12-6(7)2/h5H,3-4,10H2,1-2H3
InChIKey:
XDLIGHLQRWHPQF-UHFFFAOYSA-N

Cite this record

CBID:803824 http://www.chembase.cn/molecule-803824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(aminomethyl)-4-methylpyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 2-(aminomethyl)-4-methylpyrimidine-5-carboxylate
Synonyms
ETHYL 2-(AMINOMETHYL)-4-METHYLPYRIMIDINE-5-CARBOXYLATE
CAS Number
944904-68-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20539 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20539 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8837315  LogD (pH = 7.4) -0.20475471 
Log P 0.2512108  Molar Refractivity 52.0718 cm3
Polarizability 19.961315 Å3 Polar Surface Area 78.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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