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N-butyl-N-[(4-fluorophenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

ChemBase ID: 321974
Molecular Formular: C17H21FN4O
Molecular Mass: 316.3732432
Monoisotopic Mass: 316.16993953
SMILES and InChIs

SMILES:
C(=O)(c1cnc(nc1)NC)N(Cc1ccc(F)cc1)CCCC
Canonical SMILES:
CCCCN(C(=O)c1cnc(nc1)NC)Cc1ccc(cc1)F
InChI:
InChI=1S/C17H21FN4O/c1-3-4-9-22(12-13-5-7-15(18)8-6-13)16(23)14-10-20-17(19-2)21-11-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,19,20,21)
InChIKey:
HOJXOMUMALNWKO-UHFFFAOYSA-N

Cite this record

CBID:321974 http://www.chembase.cn/molecule-321974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-butyl-N-[(4-fluorophenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
IUPAC Traditional name
N-butyl-N-[(4-fluorophenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
Synonyms
N-butyl-N-(4-fluorobenzyl)-2-(methylamino)pyrimidine-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11224060 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.814746  H Acceptors
H Donor LogD (pH = 5.5) 2.6902726 
LogD (pH = 7.4) 2.6903648  Log P 2.690366 
Molar Refractivity 90.4365 cm3 Polarizability 32.828926 Å3
Polar Surface Area 58.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.86  LOG S -3.1 
Polar Surface Area 58.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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