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1316216-07-5 | Heptanoic acid, 7-[[[2-(diphenylamino)-5-pyrimidinyl]carbonyl]amino]-, methyl ester
CAS No: 1316216-07-5 Catalog No: AG000ZIK MDL No:
Product Description
Catalog Number:
AG000ZIK
Chemical Name:
Heptanoic acid, 7-[[[2-(diphenylamino)-5-pyrimidinyl]carbonyl]amino]-, methyl ester
CAS Number:
1316216-07-5
Molecular Formula:
C25H28N4O3
Molecular Weight:
432.5148
IUPAC Name:
methyl 7-[[2-(N-[(2E)-penta-2,4-dien-2-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoate
InChI:
InChI=1S/C24H30N4O3/c1-4-12-19(2)28(21-13-8-7-9-14-21)24-26-17-20(18-27-24)23(30)25-16-11-6-5-10-15-22(29)31-3/h4,7-9,12-14,17-18H,1,5-6,10-11,15-16H2,2-3H3,(H,25,30)/b19-12+
InChI Key:
KOLTWQICZYJIRV-XDHOZWIPSA-N
SMILES:
COC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Properties
Complexity:
594
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
422.232g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
422.529g/mol
Monoisotopic Mass:
422.232g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
84.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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