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1187385-80-3 molecular structure
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methyl 2-amino-4-(3-methoxyphenyl)pyrimidine-5-carboxylate

ChemBase ID: 290465
Molecular Formular: C13H13N3O3
Molecular Mass: 259.26062
Monoisotopic Mass: 259.09569129
SMILES and InChIs

SMILES:
O=C(c1cnc(N)nc1c1cccc(OC)c1)OC
Canonical SMILES:
COc1cccc(c1)c1nc(N)ncc1C(=O)OC
InChI:
InChI=1S/C13H13N3O3/c1-18-9-5-3-4-8(6-9)11-10(12(17)19-2)7-15-13(14)16-11/h3-7H,1-2H3,(H2,14,15,16)
InChIKey:
RUYXIJYLNGGLPK-UHFFFAOYSA-N

Cite this record

CBID:290465 http://www.chembase.cn/molecule-290465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-(3-methoxyphenyl)pyrimidine-5-carboxylate
IUPAC Traditional name
methyl 2-amino-4-(3-methoxyphenyl)pyrimidine-5-carboxylate
Synonyms
Methyl 2-amino-4-(3-methoxyphenyl)pyrimidine-5-carboxylate
CAS Number
1187385-80-3
PubChem SID
180675996
PubChem CID
46739218

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229586 Please log in.
Data Source Data ID
PubChem 46739218 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.374879  H Acceptors
H Donor LogD (pH = 5.5) 1.7779412 
LogD (pH = 7.4) 1.7784702  Log P 1.778477 
Molar Refractivity 70.6214 cm3 Polarizability 27.574533 Å3
Polar Surface Area 87.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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