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1296787-93-3 | Pyrimidine, 5-chloro-4-(4-methylphenyl)-2,6-di-1-pentyn-1-yl-
CAS No: 1296787-93-3 Catalog No: AG000TKN MDL No:
Product Description
Catalog Number:
AG000TKN
Chemical Name:
Pyrimidine, 5-chloro-4-(4-methylphenyl)-2,6-di-1-pentyn-1-yl-
CAS Number:
1296787-93-3
Molecular Formula:
C21H21ClN2
Molecular Weight:
336.8578
IUPAC Name:
5-chloro-4-(4-methylphenyl)-2,6-bis(pent-1-ynyl)pyrimidine
InChI:
InChI=1S/C21H21ClN2/c1-4-6-8-10-18-20(22)21(17-14-12-16(3)13-15-17)24-19(23-18)11-9-7-5-2/h12-15H,4-7H2,1-3H3
InChI Key:
GGMKEFMQHSNJOF-UHFFFAOYSA-N
SMILES:
CCCC#Cc1nc(C#CCCC)c(c(n1)c1ccc(cc1)C)Cl
Properties
Complexity:
509
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.139g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.863g/mol
Monoisotopic Mass:
336.139g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
25.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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