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NSC49699,91568-39-7, 6-methyl-N'-(4-methylphenyl)pyrimidine-2,4-diamin

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摘 要:NSC49699,91568-39-7, 6-methyl-N'-(4-methylphenyl)pyrimidine-2,4-diamine,Canonical SMILES: CC1=CC=C(C=C1)NC2=NC(=NC(=C2)C)N,InChI: InChI=1/C12H14N4/c1-8-3-5-10(6-4-8)15-11-7-9(2)14-12(13)16-11/h3-7H,,1-2H3,(H3,13,14,15,16)/f/h15H,13H2,Molecular Weight
[Synonyms]
NSC49699
91568-39-7

[Structure]
NSC49699,91568-39-7, 6-methyl-N'-(4-methylphenyl)pyrimidine-2,4-diamin

[ Properties Computed from Structure]
Molecular Weight214.26636 [g/mol]
Molecular FormulaC12H14N4
XLogP2.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count2
Tautomer Count9
Exact Mass214.121846
MonoIsotopic Mass214.121846
Topological Polar Surface Area63.8
Heavy Atom Count16
Formal Charge0
Complexity213
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-methyl-N'-(4-methylphenyl)pyrimidine-2,4-diamine
Canonical SMILES: CC1=CC=C(C=C1)NC2=NC(=NC(=C2)C)N
InChI: InChI=1/C12H14N4/c1-8-3-5-10(6-4-8)15-11-7-9(2)14-12(13)16-11/h3-7H,
1-2H3,(H3,13,14,15,16)/f/h15H,13H2

 
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