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116389-45-8 | 2-Propyn-1-ol, 3-[6-methyl-2-(phenylamino)-4-pyrimidinyl]-
CAS No: 116389-45-8 Catalog No: AG000CDU MDL No:
Product Description
Catalog Number:
AG000CDU
Chemical Name:
2-Propyn-1-ol, 3-[6-methyl-2-(phenylamino)-4-pyrimidinyl]-
CAS Number:
116389-45-8
Molecular Formula:
C14H13N3O
Molecular Weight:
239.2725
IUPAC Name:
3-(2-anilino-6-methylpyrimidin-4-yl)prop-2-yn-1-ol
InChI:
InChI=1S/C14H13N3O/c1-11-10-13(8-5-9-18)17-14(15-11)16-12-6-3-2-4-7-12/h2-4,6-7,10,18H,9H2,1H3,(H,15,16,17)
InChI Key:
PJWHAYLZVFLLPW-UHFFFAOYSA-N
SMILES:
OCC#Cc1cc(C)nc(n1)Nc1ccccc1
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.106g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
239.278g/mol
Monoisotopic Mass:
239.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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