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82020-90-4 molecular structure
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6-methoxy-2-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

ChemBase ID: 90074
Molecular Formular: C7H13N5O
Molecular Mass: 183.21102
Monoisotopic Mass: 183.11201006
SMILES and InChIs

SMILES:
n1c(nc(nc1NC(C)C)N)OC
Canonical SMILES:
COc1nc(NC(C)C)nc(n1)N
InChI:
InChI=1S/C7H13N5O/c1-4(2)9-6-10-5(8)11-7(12-6)13-3/h4H,1-3H3,(H3,8,9,10,11,12)
InChIKey:
YLWDRDHNCCNLDV-UHFFFAOYSA-N

Cite this record

CBID:90074 http://www.chembase.cn/molecule-90074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-2-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
2-N-isopropyl-6-methoxy-1,3,5-triazine-2,4-diamine
Synonyms
2-Amino-4-isopropylamino-6-methoxy-1,3,5-triazine 98%
CAS Number
82020-90-4
MDL Number
MFCD06797368
PubChem SID
162076929
PubChem CID
2735355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR5876 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.542412  H Acceptors
H Donor LogD (pH = 5.5) 0.9892311 
LogD (pH = 7.4) 1.1491691  Log P 1.151654 
Molar Refractivity 52.8844 cm3 Polarizability 18.036446 Å3
Polar Surface Area 85.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
115-117°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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