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2499-35-6 | Benzoic acid, 4-[[3-(2-amino-1,6-dihydro-4-methyl-6-oxo-5-pyrimidinyl)propyl]amino]-
CAS No: 2499-35-6 Catalog No: AG002Q3E MDL No:
Product Description
Catalog Number:
AG002Q3E
Chemical Name:
Benzoic acid, 4-[[3-(2-amino-1,6-dihydro-4-methyl-6-oxo-5-pyrimidinyl)propyl]amino]-
CAS Number:
2499-35-6
Molecular Formula:
C15H18N4O3
Molecular Weight:
302.3284
IUPAC Name:
4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoic acid
InChI:
InChI=1S/C15H18N4O3/c1-9-12(13(20)19-15(16)18-9)3-2-8-17-11-6-4-10(5-7-11)14(21)22/h4-7,17H,2-3,8H2,1H3,(H,21,22)(H3,16,18,19,20)
InChI Key:
GOKUKACLBHSQFF-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)NCCCc1c(C)nc([nH]c1=O)N
NSC Number:
81022
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.138g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
302.334g/mol
Monoisotopic Mass:
302.138g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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