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876521-34-5 | 2-Pyrimidinamine, 4-ethynyl-N-(1-methylethyl)-
CAS No: 876521-34-5 Catalog No: AG004HIR MDL No:
Product Description
Catalog Number:
AG004HIR
Chemical Name:
2-Pyrimidinamine, 4-ethynyl-N-(1-methylethyl)-
CAS Number:
876521-34-5
Molecular Formula:
C9H11N3
Molecular Weight:
161.2037
IUPAC Name:
4-ethynyl-N-propan-2-ylpyrimidin-2-amine
InChI:
InChI=1S/C9H11N3/c1-4-8-5-6-10-9(12-8)11-7(2)3/h1,5-7H,2-3H3,(H,10,11,12)
InChI Key:
BIWDEWVINVTZBU-UHFFFAOYSA-N
SMILES:
CC(Nc1nccc(n1)C#C)C
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.095g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
161.208g/mol
Monoisotopic Mass:
161.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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