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4-methoxy-6-[4-(2-methoxybenzoyl)piperazin-1-yl]pyrimidin-2-amine

ChemBase ID: 321129
Molecular Formular: C17H21N5O3
Molecular Mass: 343.38034
Monoisotopic Mass: 343.16443956
SMILES and InChIs

SMILES:
n1c(N2CCN(C(=O)c3c(OC)cccc3)CC2)cc(nc1N)OC
Canonical SMILES:
COc1nc(N)nc(c1)N1CCN(CC1)C(=O)c1ccccc1OC
InChI:
InChI=1S/C17H21N5O3/c1-24-13-6-4-3-5-12(13)16(23)22-9-7-21(8-10-22)14-11-15(25-2)20-17(18)19-14/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20)
InChIKey:
YQTFCEMLNFPQJA-UHFFFAOYSA-N

Cite this record

CBID:321129 http://www.chembase.cn/molecule-321129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-6-[4-(2-methoxybenzoyl)piperazin-1-yl]pyrimidin-2-amine
IUPAC Traditional name
4-methoxy-6-[4-(2-methoxybenzoyl)piperazin-1-yl]pyrimidin-2-amine
Synonyms
4-methoxy-6-[4-(2-methoxybenzoyl)-1-piperazinyl]-2-pyrimidinamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.352133  H Acceptors
H Donor LogD (pH = 5.5) 0.5026645 
LogD (pH = 7.4) 1.6940931  Log P 1.8094003 
Molar Refractivity 96.3425 cm3 Polarizability 34.964302 Å3
Polar Surface Area 93.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.08  LOG S -2.63 
Polar Surface Area 93.81 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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