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126869-04-3 | 4(1H)-Pyrimidinone, 5,6-dimethyl-2-[[(2Z)-4-[3-(1-piperidinylmethyl)phenoxy]-2-butenyl]amino]-, dihydrochloride (9CI)
CAS No: 126869-04-3 Catalog No: AG000TDS MDL No:
Product Description
Catalog Number:
AG000TDS
Chemical Name:
4(1H)-Pyrimidinone, 5,6-dimethyl-2-[[(2Z)-4-[3-(1-piperidinylmethyl)phenoxy]-2-butenyl]amino]-, dihydrochloride (9CI)
CAS Number:
126869-04-3
Molecular Formula:
C22H32Cl2N4O2
Molecular Weight:
455.4211
IUPAC Name:
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride
InChI:
InChI=1S/C22H30N4O2.2ClH/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26;;/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27);2*1H/b7-4-;;
InChI Key:
NTLKFRQIRDDXCH-XIFWRFGDSA-N
SMILES:
O=c1nc(NC/C=C\COc2cccc(c2)CN2CCCCC2)[nH]c(c1C)C.Cl.Cl
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
454.19g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
455.424g/mol
Monoisotopic Mass:
454.19g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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