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3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

ChemBase ID: 450197
Molecular Formular: C18H21N5O4
Molecular Mass: 371.39044
Monoisotopic Mass: 371.15935418
SMILES and InChIs

SMILES:
N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1nc(nc(c1)O)C)C)C
Canonical SMILES:
O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCc1cc(O)nc(n1)C
InChI:
InChI=1S/C18H21N5O4/c1-10-17(25)23(3)14-5-4-12(8-15(14)27-10)22-18(26)19-7-6-13-9-16(24)21-11(2)20-13/h4-5,8-10H,6-7H2,1-3H3,(H2,19,22,26)(H,20,21,24)
InChIKey:
AVDNSFQWYJQQNU-UHFFFAOYSA-N

Cite this record

CBID:450197 http://www.chembase.cn/molecule-450197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
IUPAC Traditional name
3-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
Synonyms
N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.987615  H Acceptors
H Donor LogD (pH = 5.5) 1.4877484 
LogD (pH = 7.4) 1.4877503  Log P 1.4877615 
Molar Refractivity 99.2442 cm3 Polarizability 36.948742 Å3
Polar Surface Area 116.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.1  LOG S -3.3 
Polar Surface Area 116.68 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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