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140396-41-4 | 4(3H)-Pyrimidinone, 6-amino-2-(methylthio)-3-(phenylmethyl)-
CAS No: 140396-41-4 Catalog No: AG001CC7 MDL No:
Product Description
Catalog Number:
AG001CC7
Chemical Name:
4(3H)-Pyrimidinone, 6-amino-2-(methylthio)-3-(phenylmethyl)-
CAS Number:
140396-41-4
Molecular Formula:
C12H13N3OS
Molecular Weight:
247.3161
IUPAC Name:
6-amino-3-benzyl-2-methylsulfanylpyrimidin-4-one
InChI:
InChI=1S/C12H13N3OS/c1-17-12-14-10(13)7-11(16)15(12)8-9-5-3-2-4-6-9/h2-7H,8,13H2,1H3
InChI Key:
PQEMRBOCMOMAOD-UHFFFAOYSA-N
SMILES:
CSc1nc(N)cc(=O)n1Cc1ccccc1
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.078g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.316g/mol
Monoisotopic Mass:
247.078g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Benzylation and nitrosation of 4-amino-2-(methylsulfanyl)pyrimidin-6(1H)-one: two P2(1)/c polymorphs of 4-amino-1-benzyl-2-(methylsulfanyl)pyrimidin-6(1H)-one with Z' = 1 and 2, 4-amino-6-benzyloxy-2-(methylsulfanyl)pyrimidine and 4-amino-1-benzyl-2-(methylsulfanyl)-5-nitrosopyrimidin-6(1H)-one all give different hydrogen-bonded supramolecular structures. | Acta crystallographica. Section C, Crystal structure communications 20030801 |
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