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MFCD00207353 molecular structure
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2,6-dichloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridine-4-carbohydrazide

ChemBase ID: 84414
Molecular Formular: C10H11Cl2N5O
Molecular Mass: 288.13324
Monoisotopic Mass: 287.03406536
SMILES and InChIs

SMILES:
n1c(cc(cc1Cl)C(=O)NNC1=NCCCN1)Cl
Canonical SMILES:
Clc1nc(Cl)cc(c1)C(=O)NNC1=NCCCN1
InChI:
InChI=1S/C10H11Cl2N5O/c11-7-4-6(5-8(12)15-7)9(18)16-17-10-13-2-1-3-14-10/h4-5H,1-3H2,(H,16,18)(H2,13,14,17)
InChIKey:
BQSMNUYQVATIRR-UHFFFAOYSA-N

Cite this record

CBID:84414 http://www.chembase.cn/molecule-84414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridine-4-carbohydrazide
IUPAC Traditional name
2,6-dichloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridine-4-carbohydrazide
Synonyms
N'4-(1,4,5,6-tetrahydropyrimidin-2-yl)-2,6-dichloropyridine-4-carbohydrazide
MDL Number
MFCD00207353
PubChem SID
162071530
PubChem CID
2782069

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR27287 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.463202  H Acceptors
H Donor LogD (pH = 5.5) -1.4696366 
LogD (pH = 7.4) -0.65396464  Log P 0.9132109 
Molar Refractivity 81.6161 cm3 Polarizability 25.951313 Å3
Polar Surface Area 78.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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