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75837-81-9 | 1-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CAS No: 75837-81-9 Catalog No: AG005I3M MDL No:MFCD00172921
Product Description
Catalog Number:
AG005I3M
Chemical Name:
1-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CAS Number:
75837-81-9
Molecular Formula:
C12H9N3O3
Molecular Weight:
243.2182
MDL Number:
MFCD00172921
IUPAC Name:
1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
InChI:
InChI=1S/C12H9N3O3/c1-18-10-4-2-9(3-5-10)15-7-8(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17)
InChI Key:
IUHGJPXHOBKFCM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1cc(C#N)c(=O)[nH]c1=O
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.064g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.222g/mol
Monoisotopic Mass:
243.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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