Mrv1652306031608212D          

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M  END
> <DATABASE_ID>
CHEM044548

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(=O)C(OC(=O)C(C)(C)C)=C(N=C1C(C)(C)N)C(O)=NCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FN4O4/c1-20(2,3)19(29)30-15-14(25-18(21(4,5)23)26(6)17(15)28)16(27)24-11-12-7-9-13(22)10-8-12/h7-10H,11,23H2,1-6H3,(H,24,27)

> <INCHI_KEY>
SFLZVGAVNFPWRR-UHFFFAOYSA-N

> <FORMULA>
C21H27FN4O4

> <MOLECULAR_WEIGHT>
418.469

> <EXACT_MASS>
418.201633528

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43572465897419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-aminopropan-2-yl)-5-[(2,2-dimethylpropanoyl)oxy]-N-[(4-fluorophenyl)methyl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboximidic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
0.721700674052224

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6836376739390957

> <JCHEM_PKA_STRONGEST_BASIC>
8.300889654448161

> <JCHEM_POLAR_SURFACE_AREA>
117.58

> <JCHEM_REFRACTIVITY>
111.00949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminopropan-2-yl)-5-[(2,2-dimethylpropanoyl)oxy]-N-[(4-fluorophenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(2-aminopropan-2-yl)-4-[(4-fluorobenzyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl 2,2-dimethylpropanoate

> <CAS>
1172131-64-4

$$$$