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21327-97-9 | 5-benzyl-2-(ethylsulfanyl)-6-oxo-3,6-dihydropyrimidine-4-carbaldehyde
CAS No: 21327-97-9 Catalog No: AG0072XY MDL No:
Product Description
Catalog Number:
AG0072XY
Chemical Name:
5-benzyl-2-(ethylsulfanyl)-6-oxo-3,6-dihydropyrimidine-4-carbaldehyde
CAS Number:
21327-97-9
Molecular Formula:
C14H14N2O2S
Molecular Weight:
274.3382
IUPAC Name:
5-benzyl-2-ethylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde
InChI:
InChI=1S/C14H14N2O2S/c1-2-19-14-15-12(9-17)11(13(18)16-14)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,16,18)
InChI Key:
SHUCZEJFQZRJIX-UHFFFAOYSA-N
SMILES:
CCSc1nc(=O)c(c([nH]1)C=O)Cc1ccccc1
NSC Number:
153741
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.078g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.338g/mol
Monoisotopic Mass:
274.078g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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