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20781-08-2 | Benzoic acid, 4-[[(2,4-diamino-5-pyrimidinyl)methyl]amino]-, ethyl ester
CAS No: 20781-08-2 Catalog No: AG002JBP MDL No:
Product Description
Catalog Number:
AG002JBP
Chemical Name:
Benzoic acid, 4-[[(2,4-diamino-5-pyrimidinyl)methyl]amino]-, ethyl ester
CAS Number:
20781-08-2
Molecular Formula:
C14H17N5O2
Molecular Weight:
287.3171
IUPAC Name:
ethyl 4-[(2,4-diaminopyrimidin-5-yl)methylamino]benzoate
InChI:
InChI=1S/C14H17N5O2/c1-2-21-13(20)9-3-5-11(6-4-9)17-7-10-8-18-14(16)19-12(10)15/h3-6,8,17H,2,7H2,1H3,(H4,15,16,18,19)
InChI Key:
SOXZZGWSHCJALQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)NCc1cnc(nc1N)N
NSC Number:
110656
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.138g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
287.323g/mol
Monoisotopic Mass:
287.138g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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