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16597-43-6 | 5-Pyrimidinecarboxaldehyde, 2,4-diamino-6-[(3,4-dimethylphenyl)amino]-
CAS No: 16597-43-6 Catalog No: AG001WG1 MDL No:
Product Description
Catalog Number:
AG001WG1
Chemical Name:
5-Pyrimidinecarboxaldehyde, 2,4-diamino-6-[(3,4-dimethylphenyl)amino]-
CAS Number:
16597-43-6
Molecular Formula:
C13H15N5O
Molecular Weight:
257.2911
IUPAC Name:
2,4-diamino-6-(3,4-dimethylanilino)pyrimidine-5-carbaldehyde
InChI:
InChI=1S/C13H15N5O/c1-7-3-4-9(5-8(7)2)16-12-10(6-19)11(14)17-13(15)18-12/h3-6H,1-2H3,(H5,14,15,16,17,18)
InChI Key:
KKTZIEWLKXYITF-UHFFFAOYSA-N
SMILES:
O=Cc1c(Nc2ccc(c(c2)C)C)nc(nc1N)N
NSC Number:
104161
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.128g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
257.297g/mol
Monoisotopic Mass:
257.128g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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