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16879-63-3 | 2,4(1H,3H)-Pyrimidinedione, 5-[(phenylamino)methyl]-
CAS No: 16879-63-3 Catalog No: AG001YAV MDL No:
Product Description
Catalog Number:
AG001YAV
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-[(phenylamino)methyl]-
CAS Number:
16879-63-3
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
IUPAC Name:
5-(anilinomethyl)-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C11H11N3O2/c15-10-8(7-13-11(16)14-10)6-12-9-4-2-1-3-5-9/h1-5,7,12H,6H2,(H2,13,14,15,16)
InChI Key:
OUTTVAPLWYLMGT-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)[nH]cc1CNc1ccccc1
NSC Number:
137216
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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