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869945-40-4 molecular structure
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6-cyclopropyl-2-hydrazinylidene-4-(trifluoromethyl)-1,2-dihydropyrimidine

ChemBase ID: 799649
Molecular Formular: C8H9F3N4
Molecular Mass: 218.1790696
Monoisotopic Mass: 218.07793097
SMILES and InChIs

SMILES:
c1c(nc(=NN)[nH]c1C1CC1)C(F)(F)F
Canonical SMILES:
NN=c1nc(cc([nH]1)C1CC1)C(F)(F)F
InChI:
InChI=1S/C8H9F3N4/c9-8(10,11)6-3-5(4-1-2-4)13-7(14-6)15-12/h3-4H,1-2,12H2,(H,13,14,15)
InChIKey:
SXLHMFGZWJPBDF-UHFFFAOYSA-N

Cite this record

CBID:799649 http://www.chembase.cn/molecule-799649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-cyclopropyl-2-hydrazinylidene-4-(trifluoromethyl)-1,2-dihydropyrimidine
IUPAC Traditional name
4-cyclopropyl-2-hydrazinylidene-6-(trifluoromethyl)-3H-pyrimidine
Synonyms
6-cyclopropyl-2-hydrazono-4-(trifluoromethyl)-1,2-dihydropyrimidine
CAS Number
869945-40-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14470 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14470 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.043805  H Acceptors
H Donor LogD (pH = 5.5) 0.54994446 
LogD (pH = 7.4) 1.2303071  Log P 1.2614251 
Molar Refractivity 50.3192 cm3 Polarizability 17.270191 Å3
Polar Surface Area 62.77 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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