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887352-46-7 | 3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-oxopropanenitrile
CAS No: 887352-46-7 Catalog No: AG0045IJ MDL No:
Product Description
Catalog Number:
AG0045IJ
Chemical Name:
3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-oxopropanenitrile
CAS Number:
887352-46-7
Molecular Formula:
C11H12N2O3
Molecular Weight:
220.2246
IUPAC Name:
3-(2-hydroxy-6-imino-3,5-dimethyl-4-oxocyclohexen-1-yl)-3-oxopropanenitrile
InChI:
InChI=1S/C11H12N2O3/c1-5-9(13)8(7(14)3-4-12)11(16)6(2)10(5)15/h5-6,13,16H,3H2,1-2H3
InChI Key:
UKSVDJSKDPMAPL-UHFFFAOYSA-N
SMILES:
N#CCC(=O)C1=C(N)C(C)C(=O)C(C1=O)C
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
220.228g/mol
Monoisotopic Mass:
220.085g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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