Cas no 280581-92-2 (4-Pyrimidinamine, 2-chloro-5-methoxy-N-phenyl-)
280581-92-2 structure
Product Name:4-Pyrimidinamine, 2-chloro-5-methoxy-N-phenyl-
CAS No:280581-92-2
MF:C11H10ClN3O
MW:235.669600963593
CID:3928701
PubChem ID:85774107
Update Time:2025-04-22
4-Pyrimidinamine, 2-chloro-5-methoxy-N-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 4-Pyrimidinamine, 2-chloro-5-methoxy-N-phenyl-
- SCHEMBL16684865
- 2-Chloro-5-methoxy-N-phenyl-4-pyrimidinamine
- 280581-92-2
- DB-211601
-
- Inchi： 1S/C11H10ClN3O/c1-16-9-7-13-11(12)15-10(9)14-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15)
- InChI Key： LJTABNCRNZKCQO-UHFFFAOYSA-N
- SMILES： C1(Cl)=NC=C(OC)C(NC2=CC=CC=C2)=N1
Computed Properties
- Exact Mass: 235.0512396Da
- Monoisotopic Mass: 235.0512396Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 211
- 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: 3
- Topological Polar Surface Area: 47?2
4-Pyrimidinamine, 2-chloro-5-methoxy-N-phenyl- Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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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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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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