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388565-75-1 molecular structure
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methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate

ChemBase ID: 12323
Molecular Formular: C12H13N3O2S
Molecular Mass: 263.31552
Monoisotopic Mass: 263.07284767
SMILES and InChIs

SMILES:
c1c(c(sc1)C(=O)OC)Nc1nc(cc(n1)C)C
Canonical SMILES:
COC(=O)c1sccc1Nc1nc(C)cc(n1)C
InChI:
InChI=1S/C12H13N3O2S/c1-7-6-8(2)14-12(13-7)15-9-4-5-18-10(9)11(16)17-3/h4-6H,1-3H3,(H,13,14,15)
InChIKey:
MKYAKVUVZMRLQD-UHFFFAOYSA-N

Cite this record

CBID:12323 http://www.chembase.cn/molecule-12323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
IUPAC Traditional name
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
Synonyms
Methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
Methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-thiophene-2-carboxylate
CAS Number
388565-75-1
MDL Number
MFCD00202934
PubChem SID
160975630
PubChem CID
2761110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.763573  H Acceptors
H Donor LogD (pH = 5.5) 3.6374733 
LogD (pH = 7.4) 3.6455877  Log P 3.6475458 
Molar Refractivity 69.2527 cm3 Polarizability 25.934353 Å3
Polar Surface Area 64.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
119-121°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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