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116979-35-2 | 2-Pyrimidinamine, 4-[(8β)-6-methylergolin-8-yl]- (9CI)
CAS No: 116979-35-2 Catalog No: AG000DFN MDL No:
Product Description
Catalog Number:
AG000DFN
Chemical Name:
2-Pyrimidinamine, 4-[(8β)-6-methylergolin-8-yl]- (9CI)
CAS Number:
116979-35-2
Molecular Formula:
C19H21N5
Molecular Weight:
319.4035
IUPAC Name:
4-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pyrimidin-2-amine
InChI:
InChI=1S/C19H21N5/c1-24-10-12(15-5-6-21-19(20)23-15)7-14-13-3-2-4-16-18(13)11(9-22-16)8-17(14)24/h2-6,9,12,14,17,22H,7-8,10H2,1H3,(H2,20,21,23)/t12-,14?,17-/m1/s1
InChI Key:
CSPLHNLVWWQLIF-ZYFOBHMOSA-N
SMILES:
Nc1nccc(n1)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
319.18g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
319.412g/mol
Monoisotopic Mass:
319.18g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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