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817200-49-0 | 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-
CAS No: 817200-49-0 Catalog No: AG0057RI MDL No:
Product Description
Catalog Number:
AG0057RI
Chemical Name:
5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-
CAS Number:
817200-49-0
Molecular Formula:
C13H11F3N2O3
Molecular Weight:
300.2332
IUPAC Name:
6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
InChI:
InChI=1S/C13H11F3N2O3/c1-6-9(11(19)20)10(18-12(21)17-6)7-2-4-8(5-3-7)13(14,15)16/h2-5,10H,1H3,(H,19,20)(H2,17,18,21)
InChI Key:
RYYZSFOVCSJRKU-UHFFFAOYSA-N
SMILES:
O=C1NC(=C(C(N1)c1ccc(cc1)C(F)(F)F)C(=O)O)C
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.072g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
300.237g/mol
Monoisotopic Mass:
300.072g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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