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NSC371135 dimethyl 2-amino-5-(pyridine-3-carbonyl)pyrimidine-4,6-dicar

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摘 要:NSC371135 dimethyl 2-amino-5-(pyridine-3-carbonyl)pyrimidine-4,6-dicarboxylate,Canonical SMILES: COC(=O)C1=C(C(=NC(=N1)N)C(=O)OC)C(=O)C2=CN=CC=C2,InChI: InChI=1/C14H12N4O5/c1-22-12(20)9-8(11(19)7-4-3-5-16-6-7)10(13(21)23-2),18-14(15)17-9/h3-6H,1-2H3,
[Synonyms]
NSC371135
[Structure]
NSC371135 dimethyl 2-amino-5-(pyridine-3-carbonyl)pyrimidine-4,6-dicar

[ Properties Computed from Structure]
Molecular Weight316.26888 [g/mol]
Molecular FormulaC14H12N4O5
XLogP0
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count6
Tautomer Count4
Exact Mass316.08077
MonoIsotopic Mass316.08077
Topological Polar Surface Area134
Heavy Atom Count23
Formal Charge0
Complexity446
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: dimethyl 2-amino-5-(pyridine-3-carbonyl)pyrimidine-4,6-dicarboxylate
Canonical SMILES: COC(=O)C1=C(C(=NC(=N1)N)C(=O)OC)C(=O)C2=CN=CC=C2
InChI: InChI=1/C14H12N4O5/c1-22-12(20)9-8(11(19)7-4-3-5-16-6-7)10(13(21)23-2)
18-14(15)17-9/h3-6H,1-2H3,(H2,15,17,18)/f/h15H2

 
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