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199851-96-2 | 4(3H)-Pyrimidinone, 2-[(2,2-diethoxyethyl)thio]-6-[(3,5-dimethylphenyl)methyl]-5-ethyl-
CAS No: 199851-96-2 Catalog No: AG002CDM MDL No:
Product Description
Catalog Number:
AG002CDM
Chemical Name:
4(3H)-Pyrimidinone, 2-[(2,2-diethoxyethyl)thio]-6-[(3,5-dimethylphenyl)methyl]-5-ethyl-
CAS Number:
199851-96-2
Molecular Formula:
C21H30N2O3S
Molecular Weight:
390.5395
IUPAC Name:
2-(2,2-diethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
InChI:
InChI=1S/C21H30N2O3S/c1-6-17-18(12-16-10-14(4)9-15(5)11-16)22-21(23-20(17)24)27-13-19(25-7-2)26-8-3/h9-11,19H,6-8,12-13H2,1-5H3,(H,22,23,24)
InChI Key:
CHICPYFDBHXNEO-UHFFFAOYSA-N
SMILES:
CCOC(CSc1nc(Cc2cc(C)cc(c2)C)c(c(=O)[nH]1)CC)OCC
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
390.198g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
390.542g/mol
Monoisotopic Mass:
390.198g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Synthesis and anti-HIV-1 activity of novel 2,3-dihydro-7H-thiazolo[3,2-a]pyrimidin-7-ones. | Journal of medicinal chemistry 19980115 |
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