Cas no 68020-78-0 (2,4-Pyrimidinediamine, 6-(3,6-dihydro-1(2H)-pyridinyl)-, 3-oxide)
68020-78-0 structure
Product Name:2,4-Pyrimidinediamine, 6-(3,6-dihydro-1(2H)-pyridinyl)-, 3-oxide
CAS No:68020-78-0
MF:C9H13N5O
MW:207.232420682907
CID:393806
PubChem ID:12824293
Update Time:2025-04-19
2,4-Pyrimidinediamine, 6-(3,6-dihydro-1(2H)-pyridinyl)-, 3-oxide Chemical and Physical Properties
Names and Identifiers
-
- 2,4-Pyrimidinediamine, 6-(3,6-dihydro-1(2H)-pyridinyl)-, 3-oxide
- 6-(3,6-dihydro-2H-pyridin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine
- DTXSID00510770
- 68020-78-0
- SCHEMBL11272556
- SCHEMBL11272888
- OIVNFFKCPIQTJB-UHFFFAOYSA-N
- 6-Amino-4-(3,6-dihydropyridin-1(2H)-yl)-2-iminopyrimidin-1(2H)-ol
- 2,4-diamino-6-[3,6-dihydro-1(2H)-pyridyl]pyrimidine-3-oxide
- SCHEMBL10719406
- 2,4-diamino-6-[3,6-dihydro-1(2H)-pyridyl]-pyrimidine-3-oxide
-
- Inchi： 1S/C9H13N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h1-2,6,11,15H,3-5,10H2
- InChI Key： ADSNTUKNIHVUSH-UHFFFAOYSA-N
- SMILES： ON1C(=N)N=C(C=C1N)N1CC=CCC1
Computed Properties
- Exact Mass: 207.11219
- Monoisotopic Mass: 207.11201006g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 371
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 88.9?2
Experimental Properties
- PSA: 95.11
2,4-Pyrimidinediamine, 6-(3,6-dihydro-1(2H)-pyridinyl)-, 3-oxide Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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